Modeling spatially localized photonic nanojets from phase diffraction gratings

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

Geints, Yu. E., E-mail: ygeints@iao.ru; Tomsk State University, 36, Lenina Avenue, Tomsk 634050; Zemlyanov, A. A.

2016-04-21

We investigated numerically the specific spatially localized intense optical structure, a photonic nanojet (PNJ), formed in the near-field scattering of optical radiation at phase diffraction gratings. The finite-difference time-domain technique was employed to study the PNJ key parameters (length, width, focal distance, and intensity) produced by diffraction gratings with the saw-tooth, rectangle, and hemispheric line profiles. Our analysis showed that each type of diffraction gratings produces a photonic jet with unique characteristics. Based on the numerical calculations, we demonstrate that the PNJ could be manipulated in a wide range through the variation of period, duty cycle, and shape of diffractionmore » grating rulings.« less

X-ray diffraction study of nanocrystalline and amorphous structure within major and minor ampullate dragline spider silks

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

Sampath, Sujatha; Isdebski, Thomas; Jenkins, Janelle E.

Synchrotron X-ray micro-diffraction experiments were carried out on Nephila clavipes (NC) and Argiope aurantia (AA) major (MA) and minor ampullate (MiA) fibers that make up dragline spider silk. The diffraction patterns show a semi-crystalline structure with {beta}-poly(L-alanine) nanocrystallites embedded in a partially oriented amorphous matrix. A superlattice reflection 'S' diffraction ring is observed, which corresponds to a crystalline component larger in size and is poorly oriented, when compared to the {beta}-poly(L-alanine) nanocrystallites that are commonly observed in dragline spider silks. Crystallite size, crystallinity and orientation about the fiber axis have been determined from the wide-angle X-ray diffraction (WAXD) patterns. Inmore » both NC and AA, the MiA silks are found to be more highly crystalline, when compared with the corresponding MA silks. Detailed analysis on the amorphous matrix shows considerable differences in the degree of order of the oriented amorphous component between the different silks studied and may play a crucial role in determining the mechanical properties of the silks.« less

Studies on the growth, structural, spectral and third-order nonlinear optical properties of ammonium 3-carboxy-4-hydroxy benzenesulfonate monohydrate single crystal.

PubMed

Silambarasan, A; Krishna Kumar, M; Thirunavukkarasu, A; Mohan Kumar, R; Umarani, P R

2015-01-25

An organic nonlinear optical bulk single crystal, Ammonium 3-carboxy-4-hydroxy benzenesulfonate monohydrate (ACHBS) was successfully grown by solution growth technique. Single crystal X-ray diffraction study confirms that, the grown crystal belongs to P21/c space group. Powder X-ray diffraction and high resolution X-ray diffraction analyses revealed the crystallinity of the grown crystal. Infrared spectral analysis showed the vibrational behavior of chemical bonds and its functional groups. The thermal stability and decomposition stages of the grown crystal were studied by TG-DTA analysis. UV-Visible transmittance studies showed the transparency region and cut-off wavelength of the grown crystal. The third-order nonlinear optical susceptibility of the grown crystal was estimated by Z-scan technique using He-Ne laser source. The mechanical property of the grown crystal was studied by using Vicker's microhardness test. Copyright © 2014 Elsevier B.V. All rights reserved.

Crystallographic data processing for free-electron laser sources

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

White, Thomas A., E-mail: taw@physics.org; Barty, Anton; Stellato, Francesco

2013-07-01

A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show thatmore » the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.« less

Data preparation and evaluation techniques for x-ray diffraction microscopy.

PubMed

Steinbrener, Jan; Nelson, Johanna; Huang, Xiaojing; Marchesini, Stefano; Shapiro, David; Turner, Joshua J; Jacobsen, Chris

2010-08-30

The post-experiment processing of X-ray Diffraction Microscopy data is often time-consuming and difficult. This is mostly due to the fact that even if a preliminary result has been reconstructed, there is no definitive answer as to whether or not a better result with more consistently retrieved phases can still be obtained. We show here that the first step in data analysis, the assembly of two-dimensional diffraction patterns from a large set of raw diffraction data, is crucial to obtaining reconstructions of highest possible consistency. We have developed software that automates this process and results in consistently accurate diffraction patterns. We have furthermore derived some criteria of validity for a tool commonly used to assess the consistency of reconstructions, the phase retrieval transfer function, and suggest a modified version that has improved utility for judging reconstruction quality.

New in-situ neutron diffraction cell for electrode materials

NASA Astrophysics Data System (ADS)

Biendicho, Jordi Jacas; Roberts, Matthew; Offer, Colin; Noréus, Dag; Widenkvist, Erika; Smith, Ronald I.; Svensson, Gunnar; Edström, Kristina; Norberg, Stefan T.; Eriksson, Sten G.; Hull, Stephen

2014-02-01

A novel neutron diffraction cell has been constructed to allow in-situ studies of the structural changes in materials of relevance to battery applications during charge/discharge cycling. The new design is based on the coin cell geometry, but has larger dimensions compared to typical commercial batteries in order to maximize the amount of electrode material and thus, collect diffraction data of good statistical quality within the shortest possible time. An important aspect of the design is its modular nature, allowing flexibility in both the materials studied and the battery configuration. This paper reports electrochemical tests using a Nickel-metal-hydride battery (Ni-MH), which show that the cell is able to deliver 90% of its theoretical capacity when using deuterated components. Neutron diffraction studies performed on the Polaris diffractometer using nickel metal and a hydrogen-absorbing alloy (MH) clearly show observable changes in the neutron diffraction patterns as a function of the discharge state. Due to the high quality of the diffraction patterns collected in-situ (i.e. good peak-to-background ratio), phase analysis and peak indexing can be performed successfully using data collected in around 30 min. In addition to this, structural parameters for the β-phase (charged) MH electrode obtained by Rietveld refinement are presented.

Quantum diffraction and shielding effects on the low-energy electron-ion bremsstrahlung in two-component semiclassical plasmas

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

Lee, Myoung-Jae; Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr; Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street, Troy, New York 12180-3590

2015-10-15

The quantum diffraction and shielding effects on the low-energy bremsstrahlung process are investigated in two-component semiclassical plasmas. The impact-parameter analysis with the micropotential taking into account the quantum diffraction and shielding effects is employed to obtain the electron-ion bremsstrahlung radiation cross section as a function of the de Broglie wavelength, density parameter, impact parameter, photon energy, and projectile energy. The result shows that the influence of quantum diffraction and shielding strongly suppresses the bremsstrahlung radiation spectrum in semiclassical plasmas. It is found that the quantum diffraction and shielding effects have broaden the photon emission domain. It is also found thatmore » the photon emission domain is almost independent of the radiation photon energy. In addition, it is found that the influence of quantum diffraction and shielding on the bremsstrahlung spectrum decreases with an increase of the projectile energy. The density effect on the electron-ion bremsstrahlung cross section is also discussed.« less

Neutron diffraction investigation of γ manganese hydride

NASA Astrophysics Data System (ADS)

Fedotov, V. K.; Antonov, V. E.; Kolesnikov, A. I.; Beskrovnyi, A. I.; Grosse, G.; Wagner, F. E.

1998-08-01

A profile analysis of the neutron diffraction spectrum of the fcc high pressure hydride λ-MnH 0.41 measured under ambient conditions showed that hydrogen is randomly distributed over the octahedral interstices of the fcc metal lattice and that the hydride is an antiferromagnet with the same collinear spin structure as pure λ-Mn, but with a smaller magnetic moment of about 1.9 Bohr magnetons per Mn atom.

A high-transparency, micro-patternable chip for X-ray diffraction analysis of microcrystals under native growth conditions

DOE PAGES

Murray, Thomas D.; Lyubimov, Artem Y.; Ogata, Craig M.; ...

2015-08-11

Microcrystals present a significant impediment to the determination of macromolecular structures by X-ray diffraction methods. Although microfocus synchrotron beamlines and X-ray free-electron lasers (XFELs) can enable the collection of interpretable diffraction data from microcrystals, there is a need for efficient methods of harvesting small volumes (<2 µl) of microcrystals grown under common laboratory formats and delivering them to an X-ray beam source under native growth conditions. One approach that shows promise in overcoming the challenges intrinsic to microcrystal analysis is to pair so-called `fixed-target' sample-delivery devices with microbeam-based X-ray diffraction methods. However, to record weak diffraction patterns it is necessarymore » to fabricate devices from X-ray-transparent materials that minimize background scattering. Presented here is the design of a new micro-diffraction device consisting of three layers fabricated from silicon nitride, photoresist and polyimide film. The chip features low X-ray scattering and X-ray absorption properties, and uses a customizable blend of hydrophobic and hydrophilic surface patterns to help localize microcrystals to defined regions. Microcrystals in their native growth conditions can be loaded into the chips with a standard pipette, allowing data collection at room temperature. Diffraction data collected from hen egg-white lysozyme microcrystals (10–15 µm) loaded into the chips yielded a complete, high-resolution (<1.6 Å) data set sufficient to determine a high-quality structure by molecular replacement. In addition, the features of the chip allow the rapid and user-friendly analysis of microcrystals grown under virtually any laboratory format at microfocus synchrotron beamlines and XFELs.« less

A high-transparency, micro-patternable chip for X-ray diffraction analysis of microcrystals under native growth conditions

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

Murray, Thomas D.; Lyubimov, Artem Y.; Ogata, Craig M.

Microcrystals present a significant impediment to the determination of macromolecular structures by X-ray diffraction methods. Although microfocus synchrotron beamlines and X-ray free-electron lasers (XFELs) can enable the collection of interpretable diffraction data from microcrystals, there is a need for efficient methods of harvesting small volumes (<2 µl) of microcrystals grown under common laboratory formats and delivering them to an X-ray beam source under native growth conditions. One approach that shows promise in overcoming the challenges intrinsic to microcrystal analysis is to pair so-called `fixed-target' sample-delivery devices with microbeam-based X-ray diffraction methods. However, to record weak diffraction patterns it is necessarymore » to fabricate devices from X-ray-transparent materials that minimize background scattering. Presented here is the design of a new micro-diffraction device consisting of three layers fabricated from silicon nitride, photoresist and polyimide film. The chip features low X-ray scattering and X-ray absorption properties, and uses a customizable blend of hydrophobic and hydrophilic surface patterns to help localize microcrystals to defined regions. Microcrystals in their native growth conditions can be loaded into the chips with a standard pipette, allowing data collection at room temperature. Diffraction data collected from hen egg-white lysozyme microcrystals (10–15 µm) loaded into the chips yielded a complete, high-resolution (<1.6 Å) data set sufficient to determine a high-quality structure by molecular replacement. In addition, the features of the chip allow the rapid and user-friendly analysis of microcrystals grown under virtually any laboratory format at microfocus synchrotron beamlines and XFELs.« less

A high-transparency, micro-patternable chip for X-ray diffraction analysis of microcrystals under native growth conditions

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

Murray, Thomas D.; Lyubimov, Artem Y.; Ogata, Craig M.

Microcrystals present a significant impediment to the determination of macromolecular structures by X-ray diffraction methods. Although microfocus synchrotron beamlines and X-ray free-electron lasers (XFELs) can enable the collection of interpretable diffraction data from microcrystals, there is a need for efficient methods of harvesting small volumes (<2µl) of microcrystals grown under common laboratory formats and delivering them to an X-ray beam source under native growth conditions. One approach that shows promise in overcoming the challenges intrinsic to microcrystal analysis is to pair so-called `fixed-target' sample-delivery devices with microbeam-based X-ray diffraction methods. However, to record weak diffraction patterns it is necessary tomore » fabricate devices from X-ray-transparent materials that minimize background scattering. Presented here is the design of a new micro-diffraction device consisting of three layers fabricated from silicon nitride, photoresist and polyimide film. The chip features low X-ray scattering and X-ray absorption properties, and uses a customizable blend of hydrophobic and hydrophilic surface patterns to help localize microcrystals to defined regions. Microcrystals in their native growth conditions can be loaded into the chips with a standard pipette, allowing data collection at room temperature. Diffraction data collected from hen egg-white lysozyme microcrystals (10–15µm) loaded into the chips yielded a complete, high-resolution (<1.6Å) data set sufficient to determine a high-quality structure by molecular replacement. The features of the chip allow the rapid and user-friendly analysis of microcrystals grown under virtually any laboratory format at microfocus synchrotron beamlines and XFELs.« less

A high-transparency, micro-patternable chip for X-ray diffraction analysis of microcrystals under native growth conditions

PubMed Central

Murray, Thomas D.; Lyubimov, Artem Y.; Ogata, Craig M.; Vo, Huy; Uervirojnangkoorn, Monarin; Brunger, Axel T.; Berger, James M.

2015-01-01

Microcrystals present a significant impediment to the determination of macromolecular structures by X-ray diffraction methods. Although microfocus synchrotron beamlines and X-ray free-electron lasers (XFELs) can enable the collection of interpretable diffraction data from microcrystals, there is a need for efficient methods of harvesting small volumes (<2 µl) of microcrystals grown under common laboratory formats and delivering them to an X-ray beam source under native growth conditions. One approach that shows promise in overcoming the challenges intrinsic to microcrystal analysis is to pair so-called ‘fixed-target’ sample-delivery devices with microbeam-based X-ray diffraction methods. However, to record weak diffraction patterns it is necessary to fabricate devices from X-ray-transparent materials that minimize background scattering. Presented here is the design of a new micro-diffraction device consisting of three layers fabricated from silicon nitride, photoresist and polyimide film. The chip features low X-ray scattering and X-ray absorption properties, and uses a customizable blend of hydrophobic and hydrophilic surface patterns to help localize microcrystals to defined regions. Microcrystals in their native growth conditions can be loaded into the chips with a standard pipette, allowing data collection at room temperature. Diffraction data collected from hen egg-white lysozyme microcrystals (10–15 µm) loaded into the chips yielded a complete, high-resolution (<1.6 Å) data set sufficient to determine a high-quality structure by molecular replacement. The features of the chip allow the rapid and user-friendly analysis of microcrystals grown under virtually any laboratory format at microfocus synchrotron beamlines and XFELs. PMID:26457423

Investigations on synthesis, growth and physicochemical properties of semi-organic NLO crystal bis(thiourea) ammonium nitrate for nonlinear frequency conversion

NASA Astrophysics Data System (ADS)

Anbarasi, A.; Ravi Kumar, S. M.; Sundar, G. J. Shanmuga; Mosses, M. Allen; Raj, M. Packiya; Prabhakaran, M.; Ravisankar, R.; Gunaseelan, R.

2017-10-01

Bis(thiourea) ammonium nitrate (BTAN), a new nonlinear optical crystal was grown successfully by slow evaporation technique using water as solvent at room temperature. The grown crystals were optically good quality with dimensions upto 10 × 6 × 3 mm3. Single crystal X-Ray diffraction analysis reveals that the crystal lattice is orthorhombic. From Powder X-ray diffraction analysis the diffraction planes have been indexed. The presence of the various functional groups of BTAN was identified through FTIR spectroscopic analysis. UV cut-off wavelength was observed from optical absorbance spectrum and it was found to be 240 nm. Second harmonic efficiency was determined using Kurtz powder method in comparison with KDP to confirm the nonlinearity of the material. Thermal analysis confirmed that grown crystal is thermally stable upto 184 °C. Microhardness studies show that hardness number (Hv) increases with load. Conductivity measurements such as dielectric, ac and photoconductivity were studied. Growth mechanism and surface features of the as grown single crystal was analysed by chemical etching analysis.

Stray light characteristics of the diffractive telescope system

NASA Astrophysics Data System (ADS)

Liu, Dun; Wang, Lihua; Yang, Wei; Wu, Shibin; Fan, Bin; Wu, Fan

2018-02-01

Diffractive telescope technology is an innovation solution in construction of large light-weight space telescope. However, the nondesign orders of diffractive optical elements (DOEs) may affect the imaging performance as stray light. To study the stray light characteristics of a diffractive telescope, a prototype was developed and its stray light analysis model was established. The stray light characteristics including ghost, point source transmittance, and veiling glare index (VGI) were analyzed. During the star imaging test of the prototype, the ghost images appeared around the star image as the exposure time of the charge-coupled device improving, consistent with the simulation results. The test result of VGI was 67.11%, slightly higher than the calculated value 57.88%. The study shows that the same order diffraction of the diffractive primary lens and correcting DOE is the main factor that causes ghost images. The stray light sources outside the field of view can illuminate the image plane through nondesign orders diffraction of the primary lens and contributes to more than 90% of the stray light flux on the image plane. In summary, it is expected that these works will provide some guidance for optimizing the imaging performance of diffractive telescopes.

Dislocation, crystallite size distribution and lattice strain of magnesium oxide nanoparticles

NASA Astrophysics Data System (ADS)

Sutapa, I. W.; Wahid Wahab, Abdul; Taba, P.; Nafie, N. L.

2018-03-01

The oxide of magnesium nanoparticles synthesized using sol-gel method and analysis of the structural properties was conducted. The functional groups of nanoparticles has been analysed by Fourier Transform Infrared Spectroscopy (FT-IR). Dislocations, average size of crystal, strain, stress, the energy density of crystal, crystallite size distribution and morphologies of the crystals were determined based on X-ray diffraction profile analysis. The morphological of the crystal was analysed based on the image resulted from SEM analysis. The crystallite size distribution was calculated with the contention that the particle size has a normal logarithmic form. The most orientations of crystal were determined based on the textural crystal from diffraction data of X-ray diffraction profile analysis. FT-IR results showed the stretching vibration mode of the Mg-O-Mg in the range of 400.11-525 cm-1 as a broad band. The average size crystal of nanoparticles resulted is 9.21 mm with dislocation value of crystal is 0.012 nm-2. The strains, stress, the energy density of crystal are 1.5 x 10-4 37.31 MPa; 0.72 MPa respectively. The highest texture coefficient value of the crystal is 0.98. This result is supported by morphological analysis using SEM which shows most of the regular cubic-shaped crystals. The synthesis method is suitable for simple and cost-effective synthesis model of MgO nanoparticles.

Cassini UVIS solar occultations by Saturn's F ring and the detection of collision-produced micron-sized dust

NASA Astrophysics Data System (ADS)

Becker, Tracy M.; Colwell, Joshua E.; Esposito, Larry W.; Attree, Nicholas O.; Murray, Carl D.

2018-05-01

We present an analysis of eleven solar occultations by Saturn's F ring observed by the Ultraviolet Imaging Spectrograph (UVIS) on the Cassini spacecraft. In four of the solar occultations we detect an unambiguous signal from diffracted sunlight that adds to the direct solar signal just before or after the occultations occur. The strongest detection was a 10% increase over the direct signal that was enabled by the accidental misalignment of the instrument's pointing. We compare the UVIS data with images of the F ring obtained by the Cassini Imaging Science Subsystem (ISS) and find that in each instance of an unambiguous diffraction signature in the UVIS data, the ISS data shows that there was a recent disturbance in that region of the F ring. Similarly, the ISS images show a quiescent region of the F ring for all solar occultations in which no diffraction signature was detected. We therefore conclude that collisions in the F ring produce a population of small ring particles that can produce a detectable diffraction signal immediately interior or exterior to the F ring. The clearest example of this connection comes from the strong detection of diffracted light in the 2007 solar occultation, when the portion of the F ring that occulted the Sun had suffered a large collisional event, likely with S/2004 S 6, several months prior. This collision was observed in a series of ISS images (Murray et al., 2008). Our spectral analysis of the data shows no significant spectral features in the F ring, indicating that the particles must be at least 0.2 μm in radius. We apply a forward model of the solar occultations, accounting for the effects of diffracted light and the attenuated direct solar signal, to model the observed solar occultation light curves. These models constrain the optical depth, radial width, and particle size distribution of the F ring. We find that when the diffraction signature is present, we can best reproduce the occultation data using a particle population with an average effective particle size of less than 300 μm, while occultations without clear diffraction signals are best modeled using a population with an effective particle size larger than 400 μm.

Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple model of a nanocrystal with spherical shape and centro-symmetric strain at the surface shell we obtain theoretical alp-Q values which match very well the alp-Q plots determined experimentally for Sic, GaN, and diamond nanopowders. The theoretical models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the surface shell. According to our calculations, the part of the diffraction pattern measured at relatively low diffraction vectors Q (below 10/angstrom) provides information on the surface strain, whle determination of the lattice parameters in the grain core requires measurements at large Q-values (above 15 - 20/angstrom).

Structural analysis of bioceramic materials for denture application

NASA Astrophysics Data System (ADS)

Rauf, Nurlaela; Tahir, Dahlang; Arbiansyah, Muhammad

2016-03-01

Structural analysis has been performed on bioceramic materials for denture application by using X-ray diffraction (XRD), X-ray fluorescence (XRF), and Scanning Electron Microscopy (SEM). XRF is using for analysis chemical composition of raw materials. XRF shows the ratio 1 : 1 : 1 : 1 between feldspar, quartz, kaolin and eggshell, respectively, resulting composition CaO content of 56.78 %, which is similar with natural tooth. Sample preparation was carried out on temperature of 800 °C, 900 °C and 1000 °C. X-ray diffraction result showed that the structure is crystalline with trigonal crystal system for SiO2 (a=b=4.9134 Å and c=5.4051 Å) and CaH2O2 (a=b=3.5925 Å and c=4.9082 Å). Based on the Scherrer's equation showed the crystallite size of the highest peak (SiO2) increase with increasing the temperature preparation. The highest hardness value (87 kg/mm2) and match with the standards of dentin hardness. The surface structure was observed by using SEM also discussed.

Growth and characterization of organic NLO material: Clobetasol propionate

NASA Astrophysics Data System (ADS)

Purusothaman, R.; Rajesh, P.; Ramasamy, P.

2015-06-01

Single crystals of clobetasol propionate (CP) have been grown by slow evaporation solution technique using mixed solvent of methanol-acetone. The grown crystals were subjected to single crystal X-ray diffraction analysis to confirm their lattice parameter and space group. The powder X-ray diffraction pattern of the grown CP has been indexed. Thermal analysis was performed to study the thermal stability of the grown crystals. Photoluminescence spectrum shows broad emission peak observed at 421 nm. Nonlinear optical studies were carried out for the grown crystal and second harmonic generation (SHG) efficiency was found in the crystal.

Observation of a diffractive contribution to dijet production in proton-proton collisions at s=7TeV

NASA Astrophysics Data System (ADS)

Chatrchyan, S.; Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Aguilo, E.; Bergauer, T.; Dragicevic, M.; Erö, J.; Fabjan, C.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hammer, J.; Hörmann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Knünz, V.; Krammer, M.; Krätschmer, I.; Liko, D.; Mikulec, I.; Pernicka, M.; Rahbaran, B.; Rohringer, C.; Rohringer, H.; Schöfbeck, R.; Strauss, J.; Taurok, A.; Waltenberger, W.; Walzel, G.; Widl, E.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Bansal, S.; Cornelis, T.; De Wolf, E. A.; Janssen, X.; Luyckx, S.; Mucibello, L.; Ochesanu, S.; Roland, B.; Rougny, R.; Selvaggi, M.; Staykova, Z.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Blekman, F.; Blyweert, S.; D'Hondt, J.; Gonzalez Suarez, R.; Kalogeropoulos, A.; Maes, M.; Olbrechts, A.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.; Clerbaux, B.; De Lentdecker, G.; Dero, V.; Gay, A. P. R.; Hreus, T.; Léonard, A.; Marage, P. E.; Mohammadi, A.; Reis, T.; Thomas, L.; Vander Marcken, G.; Vander Velde, C.; Vanlaer, P.; Wang, J.; Adler, V.; Beernaert, K.; Cimmino, A.; Costantini, S.; Garcia, G.; Grunewald, M.; Klein, B.; Lellouch, J.; Marinov, A.; Mccartin, J.; Ocampo Rios, A. A.; Ryckbosch, D.; Strobbe, N.; Thyssen, F.; Tytgat, M.; Verwilligen, P.; Walsh, S.; Yazgan, E.; Zaganidis, N.; Basegmez, S.; Bruno, G.; Castello, R.; Ceard, L.; Delaere, C.; du Pree, T.; Favart, D.; Forthomme, L.; Giammanco, A.; Hollar, J.; Lemaitre, V.; Liao, J.; Militaru, O.; Nuttens, C.; Pagano, D.; Pin, A.; Piotrzkowski, K.; Schul, N.; Vizan Garcia, J. M.; Beliy, N.; Caebergs, T.; Daubie, E.; Hammad, G. H.; Alves, G. A.; Correa Martins Junior, M.; De Jesus Damiao, D.; Martins, T.; Pol, M. E.; Souza, M. H. G.; Aldá Júnior, W. L.; Carvalho, W.; Custódio, A.; Da Costa, E. M.; De Oliveira Martins, C.; Fonseca De Souza, S.; Matos Figueiredo, D.; Mundim, L.; Nogima, H.; Oguri, V.; Prado Da Silva, W. L.; Santoro, A.; Soares Jorge, L.; Sznajder, A.; Anjos, T. S.; Bernardes, C. A.; Dias, F. A.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Lagana, C.; Marinho, F.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Genchev, V.; Iaydjiev, P.; Piperov, S.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Tcholakov, V.; Trayanov, R.; Vutova, M.; Dimitrov, A.; Hadjiiska, R.; Kozhuharov, V.; Litov, L.; Pavlov, B.; Petkov, P.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Jiang, C. H.; Liang, D.; Liang, S.; Meng, X.; Tao, J.; Wang, J.; Wang, X.; Wang, Z.; Xiao, H.; Xu, M.; Zang, J.; Zhang, Z.; Asawatangtrakuldee, C.; Ban, Y.; Guo, S.; Guo, Y.; Li, W.; Liu, S.; Mao, Y.; Qian, S. J.; Teng, H.; Wang, D.; Zhang, L.; Zhu, B.; Zou, W.; Avila, C.; Gomez, J. P.; Gomez Moreno, B.; Osorio Oliveros, A. F.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Plestina, R.; Polic, D.; Puljak, I.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Duric, S.; Kadija, K.; Luetic, J.; Morovic, S.; Attikis, A.; Galanti, M.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Finger, M.; Finger, M., Jr.; Assran, Y.; Elgammal, S.; Ellithi Kamel, A.; Khalil, S.; Mahmoud, M. A.; Radi, A.; Kadastik, M.; Müntel, M.; Raidal, M.; Rebane, L.; Tiko, A.; Eerola, P.; Fedi, G.; Voutilainen, M.; Härkönen, J.; Heikkinen, A.; Karimäki, V.; Kinnunen, R.; Kortelainen, M. J.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Mäenpää, T.; Peltola, T.; Tuominen, E.; Tuominiemi, J.; Tuovinen, E.; Ungaro, D.; Wendland, L.; Banzuzi, K.; Karjalainen, A.; Korpela, A.; Tuuva, T.; Besancon, M.; Choudhury, S.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Ferri, F.; Ganjour, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Locci, E.; Malcles, J.; Millischer, L.; Nayak, A.; Rander, J.; Rosowsky, A.; Shreyber, I.; Titov, M.; Baffioni, S.; Beaudette, F.; Benhabib, L.; Bianchini, L.; Bluj, M.; Broutin, C.; Busson, P.; Charlot, C.; Daci, N.; Dahms, T.; Dobrzynski, L.; Granier de Cassagnac, R.; Haguenauer, M.; Miné, P.; Mironov, C.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Paganini, P.; Sabes, D.; Salerno, R.; Sirois, Y.; Veelken, C.; Zabi, A.; Agram, J.-L.; Andrea, J.; Bloch, D.; Bodin, D.; Brom, J.-M.; Cardaci, M.; Chabert, E. 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A.; Sonnenschein, L.; Steggemann, J.; Teyssier, D.; Weber, M.; Bontenackels, M.; Cherepanov, V.; Flügge, G.; Geenen, H.; Geisler, M.; Haj Ahmad, W.; Hoehle, F.; Kargoll, B.; Kress, T.; Kuessel, Y.; Nowack, A.; Perchalla, L.; Pooth, O.; Sauerland, P.; Stahl, A.; Aldaya Martin, M.; Behr, J.; Behrenhoff, W.; Behrens, U.; Bergholz, M.; Bethani, A.; Borras, K.; Burgmeier, A.; Cakir, A.; Calligaris, L.; Campbell, A.; Castro, E.; Costanza, F.; Dammann, D.; Diez Pardos, C.; Eckerlin, G.; Eckstein, D.; Flucke, G.; Geiser, A.; Glushkov, I.; Gunnellini, P.; Habib, S.; Hauk, J.; Hellwig, G.; Jung, H.; Kasemann, M.; Katsas, P.; Kleinwort, C.; Kluge, H.; Knutsson, A.; Krämer, M.; Krücker, D.; Kuznetsova, E.; Lange, W.; Lohmann, W.; Lutz, B.; Mankel, R.; Marfin, I.; Marienfeld, M.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mnich, J.; Mussgiller, A.; Naumann-Emme, S.; Olzem, J.; Perrey, H.; Petrukhin, A.; Pitzl, D.; Raspereza, A.; Ribeiro Cipriano, P. M.; Riedl, C.; Ron, E.; Rosin, M.; Salfeld-Nebgen, J.; Schmidt, R.; Schoerner-Sadenius, T.; Sen, N.; Spiridonov, A.; Stein, M.; Walsh, R.; Wissing, C.; Autermann, C.; Blobel, V.; Draeger, J.; Enderle, H.; Erfle, J.; Gebbert, U.; Görner, M.; Hermanns, T.; Höing, R. S.; Kaschube, K.; Kaussen, G.; Kirschenmann, H.; Klanner, R.; Lange, J.; Mura, B.; Nowak, F.; Peiffer, T.; Pietsch, N.; Rathjens, D.; Sander, C.; Schettler, H.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Schröder, M.; Schum, T.; Seidel, M.; Sola, V.; Stadie, H.; Steinbrück, G.; Thomsen, J.; Vanelderen, L.; Barth, C.; Berger, J.; Böser, C.; Chwalek, T.; De Boer, W.; Descroix, A.; Dierlamm, A.; Feindt, M.; Guthoff, M.; Hackstein, C.; Hartmann, F.; Hauth, T.; Heinrich, M.; Held, H.; Hoffmann, K. H.; Honc, S.; Katkov, I.; Komaragiri, J. R.; Lobelle Pardo, P.; Martschei, D.; Mueller, S.; Müller, Th.; Niegel, M.; Nürnberg, A.; Oberst, O.; Oehler, A.; Ott, J.; Quast, G.; Rabbertz, K.; Ratnikov, F.; Ratnikova, N.; Röcker, S.; Scheurer, A.; Schilling, F.-P.; Schott, G.; Simonis, H. J.; Stober, F. M.; Troendle, D.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weiler, T.; Zeise, M.; Daskalakis, G.; Geralis, T.; Kesisoglou, S.; Kyriakis, A.; Loukas, D.; Manolakos, I.; Markou, A.; Markou, C.; Mavrommatis, C.; Ntomari, E.; Gouskos, L.; Mertzimekis, T. J.; Panagiotou, A.; Saoulidou, N.; Evangelou, I.; Foudas, C.; Kokkas, P.; Manthos, N.; Papadopoulos, I.; Patras, V.; Bencze, G.; Hajdu, C.; Hidas, P.; Horvath, D.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Beni, N.; Czellar, S.; Molnar, J.; Palinkas, J.; Szillasi, Z.; Karancsi, J.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Bansal, M.; Beri, S. B.; Bhatnagar, V.; Dhingra, N.; Gupta, R.; Kaur, M.; Mehta, M. Z.; Nishu, N.; Saini, L. K.; Sharma, A.; Singh, J. B.; Kumar, Ashok; Kumar, Arun; Ahuja, S.; Bhardwaj, A.; Choudhary, B. C.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Sharma, V.; Shivpuri, R. K.; Banerjee, S.; Bhattacharya, S.; Dutta, S.; Gomber, B.; Jain, Sa.; Jain, Sh.; Khurana, R.; Sarkar, S.; Sharan, M.; Abdulsalam, A.; Choudhury, R. K.; Dutta, D.; Kailas, S.; Kumar, V.; Mehta, P.; Mohanty, A. K.; Pant, L. M.; Shukla, P.; Aziz, T.; Ganguly, S.; Guchait, M.; Maity, M.; Majumder, G.; Mazumdar, K.; Mohanty, G. B.; Parida, B.; Sudhakar, K.; Wickramage, N.; Banerjee, S.; Dugad, S.; Arfaei, H.; Bakhshiansohi, H.; Etesami, S. M.; Fahim, A.; Hashemi, M.; Hesari, H.; Jafari, A.; Khakzad, M.; Mohammadi Najafabadi, M.; Paktinat Mehdiabadi, S.; Safarzadeh, B.; Zeinali, M.; Abbrescia, M.; Barbone, L.; Calabria, C.; Chhibra, S. S.; Colaleo, A.; Creanza, D.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Lusito, L.; Maggi, G.; Maggi, M.; Marangelli, B.; My, S.; Nuzzo, S.; Pacifico, N.; Pompili, A.; Pugliese, G.; Selvaggi, G.; Silvestris, L.; Singh, G.; Venditti, R.; Zito, G.; Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Meneghelli, M.; Montanari, A.; Navarria, F. L.; Odorici, F.; Perrotta, A.; Primavera, F.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Travaglini, R.; Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.; Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Frosali, S.; Gallo, E.; Gonzi, S.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.; Benussi, L.; Bianco, S.; Colafranceschi, S.; Fabbri, F.; Piccolo, D.; Fabbricatore, P.; Musenich, R.; Tosi, S.; Benaglia, A.; De Guio, F.; Di Matteo, L.; Fiorendi, S.; Gennai, S.; Ghezzi, A.; Malvezzi, S.; Manzoni, R. A.; Martelli, A.; Massironi, A.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Sala, S.; Tabarelli de Fatis, T.; Buontempo, S.; Carrillo Montoya, C. A.; Cavallo, N.; De Cosa, A.; Dogangun, O.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Azzi, P.; Bacchetta, N.; Bellan, P.; Bisello, D.; Branca, A.; Carlin, R.; Checchia, P.; Dorigo, T.; Gasparini, F.; Gozzelino, A.; Kanishchev, K.; Lacaprara, S.; Lazzizzera, I.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Triossi, A.; Vanini, S.; Zotto, P.; Zumerle, G.; Gabusi, M.; Ratti, S. P.; Riccardi, C.; Torre, P.; Vitulo, P.; Biasini, M.; Bilei, G. M.; Fanò, L.; Lariccia, P.; Lucaroni, A.; Mantovani, G.; Menichelli, M.; Nappi, A.; Romeo, F.; Saha, A.; Santocchia, A.; Spiezia, A.; Taroni, S.; Azzurri, P.; Bagliesi, G.; Boccali, T.; Broccolo, G.; Castaldi, R.; D'Agnolo, R. T.; Dell'Orso, R.; Fiori, F.; Foà, L.; Giassi, A.; Kraan, A.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Serban, A. T.; Spagnolo, P.; Squillacioti, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Barone, L.; Cavallari, F.; Del Re, D.; Diemoz, M.; Fanelli, C.; Grassi, M.; Longo, E.; Meridiani, P.; Micheli, F.; Nourbakhsh, S.; Organtini, G.; Paramatti, R.; Rahatlou, S.; Sigamani, M.; Soffi, L.; Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Biino, C.; Cartiglia, N.; Costa, M.; Demaria, N.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Pastrone, N.; Pelliccioni, M.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Vilela Pereira, A.; Belforte, S.; Candelise, V.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; Marone, M.; Montanino, D.; Penzo, A.; Schizzi, A.; Heo, S. G.; Kim, T. Y.; Nam, S. K.; Chang, S.; Kim, D. H.; Kim, G. N.; Kong, D. J.; Park, H.; Ro, S. R.; Son, D. C.; Son, T.; Kim, J. Y.; Kim, Zero J.; Song, S.; Choi, S.; Gyun, D.; Hong, B.; Jo, M.; Kim, H.; Kim, T. J.; Lee, K. S.; Moon, D. H.; Park, S. K.; Choi, M.; Kim, J. H.; Park, C.; Park, I. C.; Park, S.; Ryu, G.; Cho, Y.; Choi, Y.; Choi, Y. K.; Goh, J.; Kim, M. S.; Kwon, E.; Lee, B.; Lee, J.; Lee, S.; Seo, H.; Yu, I.; Bilinskas, M. J.; Grigelionis, I.; Janulis, M.; Juodagalvis, A.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-de La Cruz, I.; Lopez-Fernandez, R.; Magaña Villalba, R.; Martínez-Ortega, J.; Sánchez-Hernández, A.; Villasenor-Cendejas, L. M.; Carrillo Moreno, S.; Vazquez Valencia, F.; Salazar Ibarguen, H. A.; Casimiro Linares, E.; Morelos Pineda, A.; Reyes-Santos, M. A.; Krofcheck, D.; Bell, A. J.; Butler, P. H.; Doesburg, R.; Reucroft, S.; Silverwood, H.; Ahmad, M.; Ansari, M. H.; Asghar, M. I.; Hoorani, H. R.; Khalid, S.; Khan, W. A.; Khurshid, T.; Qazi, S.; Shah, M. A.; Shoaib, M.; Bialkowska, H.; Boimska, B.; Frueboes, T.; Gokieli, R.; Górski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Wrochna, G.; Zalewski, P.; Brona, G.; Bunkowski, K.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Almeida, N.; Bargassa, P.; David, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Seixas, J.; Varela, J.; Vischia, P.; Belotelov, I.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Kozlov, G.; Lanev, A.; Malakhov, A.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Smirnov, V.; Volodko, A.; Zarubin, A.; Evstyukhin, S.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.; Vorobyev, An.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Kirsanov, M.; Krasnikov, N.; Matveev, V.; Pashenkov, A.; Tlisov, D.; Toropin, A.; Epshteyn, V.; Erofeeva, M.; Gavrilov, V.; Kossov, M.; Lychkovskaya, N.; Popov, V.; Safronov, G.; Semenov, S.; Stolin, V.; Vlasov, E.; Zhokin, A.; Belyaev, A.; Boos, E.; Dubinin, M.; Ershov, A.; Gribushin, A.; Khein, L.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Markina, A.; Obraztsov, S.; Perfilov, M.; Petrushanko, S.; Popov, A.; Proskuryakov, A.; Sarycheva, L.; Savrin, V.; Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.; Vinogradov, A.; Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Grishin, V.; Kachanov, V.; Konstantinov, D.; Korablev, A.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.; Adzic, P.; Djordjevic, M.; Ekmedzic, M.; Krpic, D.; Milosevic, J.; Aguilar-Benitez, M.; Alcaraz Maestre, J.; Arce, P.; Battilana, C.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Domínguez Vázquez, D.; Fernandez Bedoya, C.; Fernández Ramos, J. P.; Ferrando, A.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Merino, G.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Santaolalla, J.; Soares, M. S.; Willmott, C.; Albajar, C.; Codispoti, G.; de Trocóniz, J. F.; Brun, H.; Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Lloret Iglesias, L.; Piedra Gomez, J.; Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Chuang, S. H.; Duarte Campderros, J.; Felcini, M.; Fernandez, M.; Gomez, G.; Gonzalez Sanchez, J.; Graziano, A.; Jorda, C.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Rodrigo, T.; Rodríguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Sobron Sanudo, M.; Vila, I.; Vilar Cortabitarte, R.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Baillon, P.; Ball, A. H.; Barney, D.; Benitez, J. F.; Bernet, C.; Bianchi, G.; Bloch, P.; Bocci, A.; Bonato, A.; Botta, C.; Breuker, H.; Camporesi, T.; Cerminara, G.; Christiansen, T.; Coarasa Perez, J. A.; D'Enterria, D.; Dabrowski, A.; De Roeck, A.; Di Guida, S.; Dobson, M.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Frisch, B.; Funk, W.; Georgiou, G.; Giffels, M.; Gigi, D.; Gill, K.; Giordano, D.; Giunta, M.; Glege, F.; Gomez-Reino Garrido, R.; Govoni, P.; Gowdy, S.; Guida, R.; Hansen, M.; Harris, P.; Hartl, C.; Harvey, J.; Hegner, B.; Hinzmann, A.; Innocente, V.; Janot, P.; Kaadze, K.; Karavakis, E.; Kousouris, K.; Lecoq, P.; Lee, Y.-J.; Lenzi, P.; Lourenço, C.; Mäki, T.; Malberti, M.; Malgeri, L.; Mannelli, M.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moser, R.; Mozer, M. U.; Mulders, M.; Musella, P.; Nesvold, E.; Orimoto, T.; Orsini, L.; Palencia Cortezon, E.; Perez, E.; Perrozzi, L.; Petrilli, A.; Pfeiffer, A.; Pierini, M.; Pimiä, M.; Piparo, D.; Polese, G.; Quertenmont, L.; Racz, A.; Reece, W.; Rodrigues Antunes, J.; Rolandi, G.; Rovelli, C.; Rovere, M.; Sakulin, H.; Santanastasio, F.; Schäfer, C.; Schwick, C.; Segoni, I.; Sekmen, S.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Tsirou, A.; Veres, G. I.; Vlimant, J. R.; Wöhri, H. K.; Worm, S. D.; Zeuner, W. D.; Bertl, W.; Deiters, K.; Erdmann, W.; Gabathuler, K.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; König, S.; Kotlinski, D.; Langenegger, U.; Meier, F.; Renker, D.; Rohe, T.; Sibille, J.; Bäni, L.; Bortignon, P.; Buchmann, M. A.; Casal, B.; Chanon, N.; Deisher, A.; Dissertori, G.; Dittmar, M.; Donegà, M.; Dünser, M.; Eugster, J.; Freudenreich, K.; Grab, C.; Hits, D.; Lecomte, P.; Lustermann, W.; Marini, A. C.; Martinez Ruiz del Arbol, P.; Mohr, N.; Moortgat, F.; Nägeli, C.; Nef, P.; Nessi-Tedaldi, F.; Pandolfi, F.; Pape, L.; Pauss, F.; Peruzzi, M.; Ronga, F. J.; Rossini, M.; Sala, L.; Sanchez, A. K.; Starodumov, A.; Stieger, B.; Takahashi, M.; Tauscher, L.; Thea, A.; Theofilatos, K.; Treille, D.; Urscheler, C.; Wallny, R.; Weber, H. A.; Wehrli, L.; Amsler, C.; Chiochia, V.; De Visscher, S.; Favaro, C.; Ivova Rikova, M.; Millan Mejias, B.; Otiougova, P.; Robmann, P.; Snoek, H.; Tupputi, S.; Verzetti, M.; Chang, Y. H.; Chen, K. H.; Kuo, C. M.; Li, S. W.; Lin, W.; Liu, Z. K.; Lu, Y. J.; Mekterovic, D.; Singh, A. P.; Volpe, R.; Yu, S. S.; Bartalini, P.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Dietz, C.; Grundler, U.; Hou, W.-S.; Hsiung, Y.; Kao, K. Y.; Lei, Y. J.; Lu, R.-S.; Majumder, D.; Petrakou, E.; Shi, X.; Shiu, J. G.; Tzeng, Y. M.; Wan, X.; Wang, M.; Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Karaman, T.; Karapinar, G.; Kayis Topaksu, A.; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Sogut, K.; Sunar Cerci, D.; Tali, B.; Topakli, H.; Vergili, L. N.; Vergili, M.; Akin, I. V.; Aliev, T.; Bilin, B.; Bilmis, S.; Deniz, M.; Gamsizkan, H.; Guler, A. M.; Ocalan, K.; Ozpineci, A.; Serin, M.; Sever, R.; Surat, U. E.; Yalvac, M.; Yildirim, E.; Zeyrek, M.; Gülmez, E.; Isildak, B.; Kaya, M.; Kaya, O.; Ozkorucuklu, S.; Sonmez, N.; Cankocak, K.; Levchuk, L.; Bostock, F.; Brooke, J. J.; Clement, E.; Cussans, D.; Flacher, H.; Frazier, R.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Kreczko, L.; Metson, S.; Newbold, D. M.; Nirunpong, K.; Poll, A.; Senkin, S.; Smith, V. J.; Williams, T.; Basso, L.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Jackson, J.; Kennedy, B. W.; Olaiya, E.; Petyt, D.; Radburn-Smith, B. C.; Shepherd-Themistocleous, C. H.; Tomalin, I. R.; Womersley, W. J.; Bainbridge, R.; Ball, G.; Beuselinck, R.; Buchmuller, O.; Colling, D.; Cripps, N.; Cutajar, M.; Dauncey, P.; Davies, G.; Della Negra, M.; Ferguson, W.; Fulcher, J.; Futyan, D.; Gilbert, A.; Guneratne Bryer, A.; Hall, G.; Hatherell, Z.; Hays, J.; Iles, G.; Jarvis, M.; Karapostoli, G.; Lyons, L.; Magnan, A.-M.; Marrouche, J.; Mathias, B.; Nandi, R.; Nash, J.; Nikitenko, A.; Papageorgiou, A.; Pela, J.; Pesaresi, M.; Petridis, K.; Pioppi, M.; Raymond, D. M.; Rogerson, S.; Rose, A.; Ryan, M. J.; Seez, C.; Sharp, P.; Sparrow, A.; Stoye, M.; Tapper, A.; Vazquez Acosta, M.; Virdee, T.; Wakefield, S.; Wardle, N.; Whyntie, T.; Chadwick, M.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leggat, D.; Leslie, D.; Martin, W.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.; Hatakeyama, K.; Liu, H.; Scarborough, T.; Charaf, O.; Henderson, C.; Rumerio, P.; Avetisyan, A.; Bose, T.; Fantasia, C.; Heister, A.; St. John, J.; Lawson, P.; Lazic, D.; Rohlf, J.; Sperka, D.; Sulak, L.; Alimena, J.; Bhattacharya, S.; Cutts, D.; Ferapontov, A.; Heintz, U.; Jabeen, S.; Kukartsev, G.; Laird, E.; Landsberg, G.; Luk, M.; Narain, M.; Nguyen, D.; Segala, M.; Sinthuprasith, T.; Speer, T.; Tsang, K. V.; Breedon, R.; Breto, G.; Calderon De La Barca Sanchez, M.; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Dolen, J.; Erbacher, R.; Gardner, M.; Houtz, R.; Ko, W.; Kopecky, A.; Lander, R.; Miceli, T.; Pellett, D.; Ricci-tam, F.; Rutherford, B.; Searle, M.; Smith, J.; Squires, M.; Tripathi, M.; Vasquez Sierra, R.; Andreev, V.; Cline, D.; Cousins, R.; Duris, J.; Erhan, S.; Everaerts, P.; Farrell, C.; Hauser, J.; Ignatenko, M.; Jarvis, C.; Plager, C.; Rakness, G.; Schlein, P.; Traczyk, P.; Valuev, V.; Weber, M.; Babb, J.; Clare, R.; Dinardo, M. E.; Ellison, J.; Gary, J. W.; Giordano, F.; Hanson, G.; Jeng, G. Y.; Liu, H.; Long, O. R.; Luthra, A.; Nguyen, H.; Paramesvaran, S.; Sturdy, J.; Sumowidagdo, S.; Wilken, R.; Wimpenny, S.; Andrews, W.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; Evans, D.; Golf, F.; Holzner, A.; Kelley, R.; Lebourgeois, M.; Letts, J.; Macneill, I.; Mangano, B.; Padhi, S.; Palmer, C.; Petrucciani, G.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Sudano, E.; Tadel, M.; Tu, Y.; Vartak, A.; Wasserbaech, S.; Würthwein, F.; Yagil, A.; Yoo, J.; Barge, D.; Bellan, R.; Campagnari, C.; D'Alfonso, M.; Danielson, T.; Flowers, K.; Geffert, P.; Incandela, J.; Justus, C.; Kalavase, P.; Koay, S. A.; Kovalskyi, D.; Krutelyov, V.; Lowette, S.; Mccoll, N.; Pavlunin, V.; Rebassoo, F.; Ribnik, J.; Richman, J.; Rossin, R.; Stuart, D.; To, W.; West, C.; Apresyan, A.; Bornheim, A.; Chen, Y.; Di Marco, E.; Duarte, J.; Gataullin, M.; Ma, Y.; Mott, A.; Newman, H. B.; Rogan, C.; Spiropulu, M.; Timciuc, V.; Veverka, J.; Wilkinson, R.; Yang, Y.; Zhu, R. Y.; Akgun, B.; Azzolini, V.; Carroll, R.; Ferguson, T.; Iiyama, Y.; Jang, D. W.; Liu, Y. F.; Paulini, M.; Vogel, H.; Vorobiev, I.; Cumalat, J. P.; Drell, B. R.; Edelmaier, C. J.; Ford, W. T.; Gaz, A.; Heyburn, B.; Luiggi Lopez, E.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Alexander, J.; Chatterjee, A.; Eggert, N.; Gibbons, L. K.; Heltsley, B.; Khukhunaishvili, A.; Kreis, B.; Mirman, N.; Nicolas Kaufman, G.; Patterson, J. R.; Ryd, A.; Salvati, E.; Sun, W.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Vaughan, J.; Weng, Y.; Winstrom, L.; Wittich, P.; Winn, D.; Abdullin, S.; Albrow, M.; Anderson, J.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bloch, I.; Burkett, K.; Butler, J. N.; Chetluru, V.; Cheung, H. W. K.; Chlebana, F.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gao, Y.; Green, D.; Gutsche, O.; Hanlon, J.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Kilminster, B.; Klima, B.; Kunori, S.; Kwan, S.; Leonidopoulos, C.; Linacre, J.; Lincoln, D.; Lipton, R.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Maruyama, S.; Mason, D.; McBride, P.; Mishra, K.; Mrenna, S.; Musienko, Y.; Newman-Holmes, C.; O'Dell, V.; Prokofyev, O.; Sexton-Kennedy, E.; Sharma, S.; Spalding, W. J.; Spiegel, L.; Tan, P.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitmore, J.; Wu, W.; Yang, F.; Yumiceva, F.; Yun, J. C.; Acosta, D.; Avery, P.; Bourilkov, D.; Chen, M.; Cheng, T.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Dobur, D.; Drozdetskiy, A.; Field, R. D.; Fisher, M.; Fu, Y.; Furic, I. K.; Gartner, J.; Hugon, J.; Kim, B.; Konigsberg, J.; Korytov, A.; Kropivnitskaya, A.; Kypreos, T.; Low, J. F.; Matchev, K.; Milenovic, P.; Mitselmakher, G.; Muniz, L.; Remington, R.; Rinkevicius, A.; Sellers, P.; Skhirtladze, N.; Snowball, M.; Yelton, J.; Zakaria, M.; Gaultney, V.; Hewamanage, S.; Lebolo, L. M.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.; Adams, T.; Askew, A.; Bochenek, J.; Chen, J.; Diamond, B.; Gleyzer, S. V.; Haas, J.; Hagopian, S.; Hagopian, V.; Jenkins, M.; Johnson, K. F.; Prosper, H.; Veeraraghavan, V.; Weinberg, M.; Baarmand, M. M.; Dorney, B.; Hohlmann, M.; Kalakhety, H.; Vodopiyanov, I.; Adams, M. R.; Anghel, I. M.; Apanasevich, L.; Bai, Y.; Bazterra, V. E.; Betts, R. R.; Bucinskaite, I.; Callner, J.; Cavanaugh, R.; Dragoiu, C.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Khalatyan, S.; Lacroix, F.; Malek, M.; O'Brien, C.; Silkworth, C.; Strom, D.; Varelas, N.; Akgun, U.; Albayrak, E. A.; Bilki, B.; Clarida, W.; Duru, F.; Griffiths, S.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Newsom, C. R.; Norbeck, E.; Onel, Y.; Ozok, F.; Sen, S.; Tiras, E.; Wetzel, J.; Yetkin, T.; Yi, K.; Barnett, B. A.; Blumenfeld, B.; Bolognesi, S.; Fehling, D.; Giurgiu, G.; Gritsan, A. V.; Guo, Z. J.; Hu, G.; Maksimovic, P.; Rappoccio, S.; Swartz, M.; Whitbeck, A.; Baringer, P.; Bean, A.; Benelli, G.; Grachov, O.; Kenny, R. P., Iii; Murray, M.; Noonan, D.; Sanders, S.; Stringer, R.; Tinti, G.; Wood, J. S.; Zhukova, V.; Barfuss, A. F.; Bolton, T.; Chakaberia, I.; Ivanov, A.; Khalil, S.; Makouski, M.; Maravin, Y.; Shrestha, S.; Svintradze, I.; Gronberg, J.; Lange, D.; Wright, D.; Baden, A.; Boutemeur, M.; Calvert, B.; Eno, S. C.; Gomez, J. A.; Hadley, N. J.; Kellogg, R. G.; Kirn, M.; Kolberg, T.; Lu, Y.; Marionneau, M.; Mignerey, A. C.; Pedro, K.; Peterman, A.; Skuja, A.; Temple, J.; Tonjes, M. B.; Tonwar, S. C.; Twedt, E.; Apyan, A.; Bauer, G.; Bendavid, J.; Busza, W.; Butz, E.; Cali, I. A.; Chan, M.; Dutta, V.; Gomez Ceballos, G.; Goncharov, M.; Hahn, K. A.; Kim, Y.; Klute, M.; Krajczar, K.; Li, W.; Luckey, P. D.; Ma, T.; Nahn, S.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Rudolph, M.; Stephans, G. S. F.; Stöckli, F.; Sumorok, K.; Sung, K.; Velicanu, D.; Wenger, E. A.; Wolf, R.; Wyslouch, B.; Xie, S.; Yang, M.; Yilmaz, Y.; Yoon, A. S.; Zanetti, M.; Cooper, S. I.; Dahmes, B.; De Benedetti, A.; Franzoni, G.; Gude, A.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rusack, R.; Sasseville, M.; Singovsky, A.; Tambe, N.; Turkewitz, J.; Cremaldi, L. M.; Kroeger, R.; Perera, L.; Rahmat, R.; Sanders, D. A.; Avdeeva, E.; Bloom, K.; Bose, S.; Butt, J.; Claes, D. R.; Dominguez, A.; Eads, M.; Keller, J.; Kravchenko, I.; Lazo-Flores, J.; Malbouisson, H.; Malik, S.; Snow, G. R.; Baur, U.; Godshalk, A.; Iashvili, I.; Jain, S.; Kharchilava, A.; Kumar, A.; Shipkowski, S. P.; Smith, K.; Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Haley, J.; Nash, D.; Trocino, D.; Wood, D.; Zhang, J.; Anastassov, A.; Kubik, A.; Mucia, N.; Odell, N.; Ofierzynski, R. A.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Velasco, M.; Won, S.; Antonelli, L.; Berry, D.; Brinkerhoff, A.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kolb, J.; Lannon, K.; Luo, W.; Lynch, S.; Marinelli, N.; Morse, D. M.; Pearson, T.; Ruchti, R.; Slaunwhite, J.; Valls, N.; Wayne, M.; Wolf, M.; Bylsma, B.; Durkin, L. S.; Hill, C.; Hughes, R.; Hughes, R.; Kotov, K.; Ling, T. Y.; Puigh, D.; Rodenburg, M.; Vuosalo, C.; Williams, G.; Winer, B. L.; Adam, N.; Berry, E.; Elmer, P.; Gerbaudo, D.; Halyo, V.; Hebda, P.; Hegeman, J.; Hunt, A.; Jindal, P.; Lopes Pegna, D.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Piroué, P.; Quan, X.; Raval, A.; Safdi, B.; Saka, H.; Stickland, D.; Tully, C.; Werner, J. S.; Zuranski, A.; Acosta, J. G.; Brownson, E.; Huang, X. T.; Lopez, A.; Mendez, H.; Oliveros, S.; Ramirez Vargas, J. E.; Zatserklyaniy, A.; Alagoz, E.; Barnes, V. E.; Benedetti, D.; Bolla, G.; Bortoletto, D.; De Mattia, M.; Everett, A.; Hu, Z.; Jones, M.; Koybasi, O.; Kress, M.; Laasanen, A. T.; Leonardo, N.; Maroussov, V.; Merkel, P.; Miller, D. H.; Neumeister, N.; Shipsey, I.; Silvers, D.; Svyatkovskiy, A.; Vidal Marono, M.; Yoo, H. D.; Zablocki, J.; Zheng, Y.; Guragain, S.; Parashar, N.; Adair, A.; Boulahouache, C.; Ecklund, K. M.; Geurts, F. J. M.; Padley, B. P.; Redjimi, R.; Roberts, J.; Zabel, J.; Betchart, B.; Bodek, A.; Chung, Y. S.; Covarelli, R.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Garcia-Bellido, A.; Goldenzweig, P.; Han, J.; Harel, A.; Miner, D. C.; Vishnevskiy, D.; Zielinski, M.; Bhatti, A.; Ciesielski, R.; Demortier, L.; Goulianos, K.; Lungu, G.; Malik, S.; Mesropian, C.; Arora, S.; Barker, A.; Chou, J. P.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Ferencek, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Lath, A.; Panwalkar, S.; Park, M.; Patel, R.; Rekovic, V.; Robles, J.; Rose, K.; Salur, S.; Schnetzer, S.; Seitz, C.; Somalwar, S.; Stone, R.; Thomas, S.; Cerizza, G.; Hollingsworth, M.; Spanier, S.; Yang, Z. C.; York, A.; Eusebi, R.; Flanagan, W.; Gilmore, J.; Kamon, T.; Khotilovich, V.; Montalvo, R.; Osipenkov, I.; Pakhotin, Y.; Perloff, A.; Roe, J.; Safonov, A.; Sakuma, T.; Sengupta, S.; Suarez, I.; Tatarinov, A.; Toback, D.; Akchurin, N.; Damgov, J.; Dudero, P. R.; Jeong, C.; Kovitanggoon, K.; Lee, S. W.; Libeiro, T.; Roh, Y.; Volobouev, I.; Appelt, E.; Delannoy, A. G.; Florez, C.; Greene, S.; Gurrola, A.; Johns, W.; Johnston, C.; Kurt, P.; Maguire, C.; Melo, A.; Sharma, M.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.; Arenton, M. W.; Balazs, M.; Boutle, S.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Lin, C.; Neu, C.; Wood, J.; Yohay, R.; Gollapinni, S.; Harr, R.; Karchin, P. E.; Kottachchi Kankanamge Don, C.; Lamichhane, P.; Sakharov, A.; Anderson, M.; Bachtis, M.; Belknap, D.; Borrello, L.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Friis, E.; Gray, L.; Grogg, K. S.; Grothe, M.; Hall-Wilton, R.; Herndon, M.; Hervé, A.; Klabbers, P.; Klukas, J.; Lanaro, A.; Lazaridis, C.; Leonard, J.; Loveless, R.; Mohapatra, A.; Ojalvo, I.; Palmonari, F.; Pierro, G. A.; Ross, I.; Savin, A.; Smith, W. H.; Swanson, J.

2013-01-01

The cross section for dijet production in proton-proton collisions at s=7TeV is presented as a function of ξ˜, a variable that approximates the fractional momentum loss of the scattered proton in single-diffractive events. The analysis is based on an integrated luminosity of 2.7nb-1 collected with the CMS detector at the LHC at low instantaneous luminosities, and uses events with jet transverse momentum of at least 20 GeV. The dijet cross section results are compared to the predictions of diffractive and nondiffractive models. The low-ξ˜ data show a significant contribution from diffractive dijet production, observed for the first time at the LHC. The associated rapidity gap survival probability is estimated.

[Hyperopic Laser-in-situ-Keratomileusis after trifocal intraocular lens implantation : Aberration-free femto-Laser-in-situ-Keratomileusis treatment after implantation of a diffractive, multifocal, toric intraocular lens-case analysis].

PubMed

Hemkeppler, E; Böhm, M; Kohnen, T

2018-05-29

A 52-year-old highly myopic female patient was implanted with a multifocal, diffractive, toric intraocular lens because of the wish to be independent of eyeglasses. Despite high-quality, extensive preoperative examinations, a hyperopic refractive error remained postoperatively, which led to the patient's dissatisfaction. This error was treated with Laser-in-situ-Keratomileusis (LASIK). After corneal LASIK treatment and implantation of a diffractive toric multifocal intraocular lens the patient showed a good postoperative visual result without optical phenomena.

Crystallization and preliminary X-ray diffraction analysis of a myotoxic Lys49-PLA{sub 2} from Bothrops jararacussu venom complexed with p-bromophenacyl bromide

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

Marchi-Salvador, D. P.; Fernandes, C. A. H.; Amui, S. F.

2006-06-01

A non-catalytic and myotoxic Lys49-PLA{sub 2} from B. jararacussu venom was crystallized with BPB inhibitor and X-ray diffraction data were collected. Preliminary analysis indicates that the ligand is bound to the His48 residue. Structure determination may provide insights into the myotoxic and cytotoxic mechanisms of Lys49-PLA{sub 2}s. For the first time, a non-catalytic and myotoxic Lys49-PLA{sub 2} (BthTX-I from Bothrops jararacussu venom) has been crystallized with BPB inhibitor. X-ray diffraction data were collected and electron-density calculations showed that the ligand is bound to the His48 residue. BthTX-I with His48 chemically modified by BPB shows strongly reduced myotoxic and cytotoxic activities.more » This suggests a biological correlation between the modification of His48, which is associated with catalytic activity of PLA{sub 2}s, and other toxicological activities of Lys49-PLA{sub 2}s.« less

A high-transparency, micro-patternable chip for X-ray diffraction analysis of microcrystals under native growth conditions

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

Murray, Thomas D.; Johns Hopkins University School of Medicine, Baltimore, MD 21205; Lyubimov, Artem Y.

A highly X-ray-transparent, silicon nitride-based device has been designed and fabricated to harvest protein microcrystals for high-resolution X-ray diffraction data collection using microfocus beamlines and XFELs. Microcrystals present a significant impediment to the determination of macromolecular structures by X-ray diffraction methods. Although microfocus synchrotron beamlines and X-ray free-electron lasers (XFELs) can enable the collection of interpretable diffraction data from microcrystals, there is a need for efficient methods of harvesting small volumes (<2 µl) of microcrystals grown under common laboratory formats and delivering them to an X-ray beam source under native growth conditions. One approach that shows promise in overcoming themore » challenges intrinsic to microcrystal analysis is to pair so-called ‘fixed-target’ sample-delivery devices with microbeam-based X-ray diffraction methods. However, to record weak diffraction patterns it is necessary to fabricate devices from X-ray-transparent materials that minimize background scattering. Presented here is the design of a new micro-diffraction device consisting of three layers fabricated from silicon nitride, photoresist and polyimide film. The chip features low X-ray scattering and X-ray absorption properties, and uses a customizable blend of hydrophobic and hydrophilic surface patterns to help localize microcrystals to defined regions. Microcrystals in their native growth conditions can be loaded into the chips with a standard pipette, allowing data collection at room temperature. Diffraction data collected from hen egg-white lysozyme microcrystals (10–15 µm) loaded into the chips yielded a complete, high-resolution (<1.6 Å) data set sufficient to determine a high-quality structure by molecular replacement. The features of the chip allow the rapid and user-friendly analysis of microcrystals grown under virtually any laboratory format at microfocus synchrotron beamlines and XFELs.« less

Hydrothermal syntheses, crystal structures, and photophysical properties of two coordination polymers with mixed ligands

NASA Astrophysics Data System (ADS)

Yan, Li; Liu, Chun-Ling

2017-10-01

Two novel metal-organic coordination polymers [Cd(ipdt)(m-BDC)·3H2O]n (1) and [Pb(mip)2(NTC) ·2H2O]n (2) [ipdt = 2,6-Dimethoxy-4-(1H-1,3,7,8-tetraaza-cyclopenta[l]phenanthren-2-yl)-phenol, mip = 2-(3-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline, m-BDC = isophthalic acid, NTC = nicotinic acid] have been synthesized by hydrothermal reactions and characterized by elemental analysis, thermogravimetric (TG) analysis, infrared spectrum (IR) and single-crystal X-ray diffraction. Single-crystal X-ray diffraction reveals that 1 exhibits two-dimensional (2D) layer architecture, and 2 shows 1D chain architecture. TG analysis shows clear courses of weight loss, which corresponds to the decomposition of different ligands. The luminescent properties for the ligand ipdt, mip and complexes 1-2 are also discussed in detail, which should be acted as potential luminescent material.

Cadmium sulphide (CdS) thin films deposited by chemical bath deposition (CBD) and dip coating techniques—a comparative study

NASA Astrophysics Data System (ADS)

Khimani, Ankurkumar J.; Chaki, Sunil H.; Malek, Tasmira J.; Tailor, Jiten P.; Chauhan, Sanjaysinh M.; Deshpande, M. P.

2018-03-01

The CdS thin films were deposited on glass slide substrates by Chemical Bath Deposition and dip coating techniques. The films thickness variation with deposition time showed maximum films deposition at 35 min for both the films. The energy dispersive analysis of x-ray showed both the films to be stoichiometric. The x-ray diffraction analysis confirmed the films possess hexagonal crystal structure. The transmission electron, scanning electron and optical microscopy study showed the films deposition to be uniform. The selected area electron diffraction exhibited ring patterns stating the films to be polycrystalline in nature. The atomic force microscopy images showed surface formed of spherical grains, hills and valleys. The recorded optical absorbance spectra analysis revealed the films possess direct optical bandgap having values of 2.25 eV for CBD and 2.40 eV for dip coating. The refractive index (η), extinction coefficient (k), complex dielectric constant (ε) and optical conductivity (σ 0) variation with wavelength showed maximum photon absorption till the respective wavelengths corresponding to the optical bandgap energy values. The recorded photoluminescence spectra showed two emission peaks. All the obtained results have been discussed in details.

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

Singh, Paviter; Kaur, Manpreet; Singh, Bikramjeet

Boron-carbon core shell structures have been synthesized by solvo-thermal synthesis route. The synthesized material is highly pure. X-ray diffraction analysis confirms the reduction of reactants in to boron and carbon. Scanning Electron Microscopy (SEM) analysis showed that the shell is uniform with average thickness of 340 nm. Photo luminescence studies showed that the material is blue light emitting with CIE color coordinates: x=0.16085, y=0.07554.

Defect ordering in YBa 2Cu 3O 6.5 and YBa 2Cu 3O 6.6: Synthesis and characterization by neutron and electron diffraction

NASA Astrophysics Data System (ADS)

Lin, Y. P.; Greedan, J. E.; O'Reilly, A. H.; Reimers, J. N.; Stager, C. V.; Post, M. L.

1990-02-01

Polycrystalline samples of YBa 2Cu 3O 6.5 and YBa 2Cu 3O 6.6 were prepared by oxygen titration of YBa 2 Cu 3O 6.0 at 450°C followed by slow cooling to room temperature. Both samples showed evidence for the a' = 2a supercell in individual grains by electron diffraction as reported previously. In addition the superlattice was observed in neutron powder diffraction indicating that the bulk material is also well ordered. In this study the YBa 2Cu 3O 6.6 phase showed longer correlation lengths for ordering along both a* and b* than YBa 2Cu 3O 6.5. For the former compound the powder-averaged, sample-averaged a* correlation distance is 26A˚from neutron diffraction. Analysis of electron diffraction profiles on selected single crystals give correlation lengths along a*, b*, and c* of 100, 200, and 50A˚, respectively. Dark field imaging discloses the presence of striped, ordered domains elongated along b* with a distribution of sizes. Both neutron diffraction and dark field imaging indicate that the volume fraction of the ordered domains is about 50%. A correlation is noted between the Meissner Effect and the extent of defect ordering in the bulk samples of the two phases.

The first 3-D LaIII-SrII heterometallic complex: Synthesis, structure and luminescent properties

NASA Astrophysics Data System (ADS)

Hong, Zhiwei; Ran, Jingwen; Li, Tao; Chen, Yanmei

2016-10-01

The first 3-D LaIII-SrII heterometallic complex, namely [La2Sr(pda)4(H2O)4]n·6nH2O (1, H2pda = pyridine-2,6-dicarboxylic acid), has been successfully synthesized under solvothermal conditions. Single crystal X-ray diffraction analysis reveals that complex 1 features a 3-D porous framework and displays a new topology. The crystal structure can be simplified to a 4,6-connected 3-D network with Schläfli symbol of {34·42·88·9}2{34·42}. The crystals also have been characterized by X-ray powder diffraction, elemental analysis, thermal analysis, and IR spectroscopy. The infrared spectral analysis indicates that complex 1 is a carboxylate coordinated compound, several water molecules exist in the compound. The thermal study shows that there are ten water molecules in the crystal structure. The luminescent property has also been investigated. It shows a blue-purple fluorescence emission.

A new scheme for velocity analysis and imaging of diffractions

NASA Astrophysics Data System (ADS)

Lin, Peng; Peng, Suping; Zhao, Jingtao; Cui, Xiaoqin; Du, Wenfeng

2018-06-01

Seismic diffractions are the responses of small-scale inhomogeneities or discontinuous geological features, which play a vital role in the exploitation and development of oil and gas reservoirs. However, diffractions are generally ignored and considered as interference noise in conventional data processing. In this paper, a new scheme for velocity analysis and imaging of seismic diffractions is proposed. Two steps compose of this scheme in our application. First, the plane-wave destruction method is used to separate diffractions from specular reflections in the prestack domain. Second, in order to accurately estimate migration velocity of the diffractions, the time-domain dip-angle gathers are derived from a Kirchhoff-based angle prestack time migration using separated diffractions. Diffraction events appear flat in the dip-angle gathers when imaged above the diffraction point with selected accurate migration velocity for diffractions. The selected migration velocity helps to produce the desired prestack imaging of diffractions. Synthetic and field examples are applied to test the validity of the new scheme. The diffraction imaging results indicate that the proposed scheme for velocity analysis and imaging of diffractions can provide more detailed information about small-scale geologic features for seismic interpretation.

Bone structure studies with holographic interferometric nondestructive testing and x-ray methods

NASA Astrophysics Data System (ADS)

Silvennoinen, Raimo; Nygren, Kaarlo; Rouvinen, Juha; Petrova, Valentina V.

1994-02-01

Changes in the biomechanics and in the molecular texture and structure of isolated radioulnar bones of subadult European moose (Alces alces L.) collected in various environmentally polluted areas of Finland were investigated by means of holographic interferometric non- destructive testing (HNDT), radiological, morphometrical, and x-ray diffraction methods. By means of small caudal-cranial bending forces, the surface movements of the lower end (distal epiphysis) of the radial bone were recorded with the HNDT method. To study bone molecular texture and structure changes under external compressing forces, the samples for x-ray diffraction analysis were taken from the upper end of the ulnar bone (olecranon tip). Results showed that the bones obtained from the Harjavalta area and those of North Karelian moose showing malnutrition and healing femoral fractures produced different HNDT pictures compared with the four normally developed North Karelian moose. In the x-ray diffraction, the Harjavalta samples showed changes in molecular texture and structure compared with the samples from the apparently normal North Karelian animals.

The Investigation of Strain-Induced Martensite Reverse Transformation in AISI 304 Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Cios, G.; Tokarski, T.; Żywczak, A.; Dziurka, R.; Stępień, M.; Gondek, Ł.; Marciszko, M.; Pawłowski, B.; Wieczerzak, K.; Bała, P.

2017-10-01

This paper presents a comprehensive study on the strain-induced martensitic transformation and reversion transformation of the strain-induced martensite in AISI 304 stainless steel using a number of complementary techniques such as dilatometry, calorimetry, magnetometry, and in-situ X-ray diffraction, coupled with high-resolution microstructural transmission Kikuchi diffraction analysis. Tensile deformation was applied at temperatures between room temperature and 213 K (-60 °C) in order to obtain a different volume fraction of strain-induced martensite (up to 70 pct). The volume fraction of the strain-induced martensite, measured by the magnetometric method, was correlated with the total elongation, hardness, and linear thermal expansion coefficient. The thermal expansion coefficient, as well as the hardness of the strain-induced martensitic phase was evaluated. The in-situ thermal treatment experiments showed unusual changes in the kinetics of the reverse transformation (α' → γ). The X-ray diffraction analysis revealed that the reverse transformation may be stress assisted—strains inherited from the martensitic transformation may increase its kinetics at the lower annealing temperature range. More importantly, the transmission Kikuchi diffraction measurements showed that the reverse transformation of the strain-induced martensite proceeds through a displacive, diffusionless mechanism, maintaining the Kurdjumov-Sachs crystallographic relationship between the martensite and the reverted austenite. This finding is in contradiction to the results reported by other researchers for a similar alloy composition.

Trans-pent-2-ene. Electron diffraction, vibrational analysis and molecular mechanics

NASA Astrophysics Data System (ADS)

Ter Brake, J. H. M.; Mijlhoff, F. C.

1981-12-01

The molecular structure of trans-pent-2-ene has been investigated, using electron diffraction, vibrational analysis and molecular mechanics. It is possible to Fit a model, describing trans-pent-2-ene as a semi-rigid molecule with one conformer only, to the electron diffraction data. However, molecular mechanics shows that trans-pent-2-ene is not a semi-rigid molecule. The large-amplitude motion is described, using all pseudo-conformers at 10° intervals around the circle of rotation. The resulting rα structure is: r[-C-C] = 148.4(1), r[-CC-] = 133.4(2), r[-C-C-] = 157.6(5), r[C-H] = 108.2(1)pm; ∠[-C-CC-] = 125.4(3), ∠[C-C-C-] = 115.6(6), ∠[-C-C-H] = 12.7(6), ∠[-CC-H] = 129(2)°. Standard deviations given in parentheses refer to the last significant digit.

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

Sathyalakshmi, R.; Bhagavannarayana, G.; Ramasamy, P.

L-(+)-Glutamic acid hydro bromide, an isomorphic salt of L-glutamic acid hydrochloride, was synthesized and the synthesis was confirmed using Fourier transform infrared analysis. Solubility of the material in water was determined. L-Glutamic acid hydro bromide crystals were grown by low temperature solution growth using the solvent evaporation technique. Single crystal X-ray diffraction studies were carried out and the cell parameters, atomic co-ordinates, bond lengths and bond angles were reported. High-resolution X-ray diffraction studies were carried out and good crystallinity for the grown crystal was observed from the diffraction curve. The grown crystals were subjected to dielectric studies. Ultraviolet-visible-near infrared spectralmore » analysis shows good optical transmission in the visible and infrared region of the grown crystals. The second harmonic generation efficiency of L-glutamic acid hydro bromide crystal was determined using the Kurtz powder test and it was found that it had efficiency comparable with that of the potassium di-hydrogen phosphate crystal.« less

Spatial-phase-modulation-based study of polyvinyl-alcohol/acrylamide photopolymers in the low spatial frequency range.

PubMed

Gallego, Sergi; Márquez, André; Méndez, David; Marini, Stephan; Beléndez, Augusto; Pascual, Inmaculada

2009-08-01

Photopolymers are appealing materials for the fabrication of diffractive optical elements (DOEs). We evaluate the possibilities of polyvinyl-alcohol/acrylamide-based photopolymers to store diffractive elements with low spatial frequencies. We record gratings with different spatial frequencies in the material and analyze the material behavior measuring the transmitted and the reflected orders as a function of exposition. We study two different compositions for the photopolymer, with and without a cross-linker. The values of diffraction efficiency achieved for both compositions make the material suitable to record DOEs with long spatial periods. Assuming a Fermi-Dirac-function-based profile, we fitted the diffracted intensities (up to the eighth order) to obtain the phase profile of the recorded gratings. This analysis shows that it is possible to achieve a phase shift larger than 2pi rad with steep edges in the periodic phase profile. In the case of the measurements in reflection, we have obtained information dealing with the surface profile, which show that it has a smooth shape with an extremely large phase-modulation depth.

Analytical characterization of a new mobile X-ray fluorescence and X-ray diffraction instrument combined with a pigment identification case study

NASA Astrophysics Data System (ADS)

Van de Voorde, Lien; Vekemans, Bart; Verhaeven, Eddy; Tack, Pieter; De Wolf, Robin; Garrevoet, Jan; Vandenabeele, Peter; Vincze, Laszlo

2015-08-01

A new, commercially available, mobile system combining X-ray diffraction and X-ray fluorescence has been evaluated which enables both elemental analysis and phase identification simultaneously. The instrument makes use of a copper or molybdenum based miniature X-ray tube and a silicon-Pin diode energy-dispersive detector to count the photons originating from the samples. The X-ray tube and detector are both mounted on an X-ray diffraction protractor in a Bragg-Brentano θ:θ geometry. The mobile instrument is one of the lightest and most compact instruments of its kind (3.5 kg) and it is thus very useful for in situ purposes such as the direct (non-destructive) analysis of cultural heritage objects which need to be analyzed on site without any displacement. The supplied software allows both the operation of the instrument for data collection and in-depth data analysis using the International Centre for Diffraction Data database. This paper focuses on the characterization of the instrument, combined with a case study on pigment identification and an illustrative example for the analysis of lead alloyed printing letters. The results show that this commercially available light-weight instrument is able to identify the main crystalline phases non-destructively, present in a variety of samples, with a high degree of flexibility regarding sample size and position.

Pressure-induced Lifshitz transition in NbP: Raman, x-ray diffraction, electrical transport, and density functional theory

NASA Astrophysics Data System (ADS)

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

2018-02-01

We report high-pressure Raman, synchrotron x-ray diffraction, and electrical transport studies on Weyl semimetals NbP and TaP along with first-principles density functional theoretical (DFT) analysis. The frequencies of first-order Raman modes of NbP harden with increasing pressure and exhibit a slope change at Pc˜9 GPa. The pressure-dependent resistivity exhibits a minimum at Pc. The temperature coefficient of resistivity below Pc is positive as expected for semimetals but changes significantly in the high-pressure phase. Using DFT calculations, we show that these anomalies are associated with a pressure-induced Lifshitz transition, which involves the appearance of electron and hole pockets in its electronic structure. In contrast, the results of Raman and synchrotron x-ray diffraction experiments on TaP and DFT calculations show that TaP is quite robust under pressure and does not undergo any phase transition.

Order and disorder in crystals of hexameric NTPases from dsRNA bacteriophages.

PubMed

Mancini, Erika J; Grimes, Jonathan M; Malby, Robyn; Sutton, Geoffrey C; Kainov, Denis E; Juuti, Jarmo T; Makeyev, Eugene V; Tuma, Roman; Bamford, Dennis H; Stuart, David I

2003-12-01

The packaging of genomic RNA in members of the Cystoviridae is performed by P4, a hexameric protein with NTPase activity. Across family members such as Phi6, Phi8 and Phi13, the P4 proteins show low levels of sequence identity, but presumably have similar atomic structures. Initial structure-determination efforts for P4 from Phi6 and Phi8 were hampered by difficulties in obtaining crystals that gave ordered diffraction. Diffraction from crystals of full-length P4 showed a variety of disorder and anisotropy. Subsequently, crystals of Phi13 P4 were obtained which yielded well ordered diffraction to 1.7 A. Comparison of the packing arrangements of P4 hexamers in different crystal forms and analysis of the disorder provides insights into the flexibility of this family of proteins, which might be an integral part of their biological function.

Absolute configuration of a chiral CHD group via neutron diffraction: confirmation of the absolute stereochemistry of the enzymatic formation of malic acid

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

Bau, R.; Brewer, I.; Chiang, M.Y.

Neutron diffraction has been used to monitor the absolute stereochemistry of an enzymatic reaction. (-)(2S)malic-3-d acid was prepared by the action of fumarase on fumaric acid in D/sub 2/O. After a large number of cations were screened, it was found that (+)(R)..cap alpha..-phenylethylamine forms the large crystals necessary for a neutron diffraction analysis. The subsequent structure determination showed that (+)(R)..cap alpha..-phenylethylammonium (-)(2S)malate-3-d has an absolute configuration of R at the CHD site. This result confirms the absolute stereochemistry of fumarate-to-malate transformation as catalyzed by the enzyme fumarase.

Analysis and Correction of Diffraction Effect on the B/A Measurement at High Frequencies

NASA Astrophysics Data System (ADS)

Zhang, Dong; Gong, Xiu-Fen; Liu, Xiao-Zhou; Kushibiki, Jun-ichi; Nishino, Hideo

2004-01-01

A numerical method is developed to analyse and to correct the diffraction effect in the measurement of acoustic nonlinearity parameter B/A at high frequencies. By using the KZK nonlinear equation and the superposition approach of Gaussian beams, an analytical model is derived to describe the second harmonic generation through multi-layer medium SiO2/liquid specimen/SiO2. Frequency dependence of the nonlinear characterization curve for water in 110-155 MHz is numerically and experimentally investigated. With the measured dip position and the new model, values of B/A for water are evaluated. The results show that the present method can effectively correct the diffraction effect in the measurement.

Nonlinear electrostrictive lattice response of EuTiO3

NASA Astrophysics Data System (ADS)

Pappas, P.; Calamiotou, M.; Köhler, J.; Bussmann-Holder, A.; Liarokapis, E.

2017-07-01

An epitaxial EuTiO3 (ETO) film grown on the SrTiO3 substrate was studied at room temperature with synchrotron XRD and in situ application of an electric field (nominally up to 7.8 kV/cm) in near grazing incidence geometry, in order to monitor the response of the lattice to the field. 2D diffraction images show that apparently misoriented coherently diffracting domains are present close to the surface whereas the film diffracts more as a single crystal towards the interface. Diffraction intensity profiles recorded from the near surface region of the EuTiO3 film showed systematic modifications upon the application of the electric field, indicating that at a critical electric field (nominally above 3.1 kV/cm), there is a clear change in the lattice response to the field, which was much stronger when the field was almost parallel to the diffraction vector. The data suggest that the ETO film, nominally paraelectric at room temperature, transforms under the application of a critical electric field to piezoelectric in agreement with a theoretical analysis based on a double-well potential. In order to exclude effects arising from the substrate, this has been investigated separately and shown not to be affected by the field.

The structural properties of flower-like ZnO nanostructures on porous silicon

NASA Astrophysics Data System (ADS)

Eswar, Kevin Alvin; Suhaimi, Mohd Husairi Fadzillah; Guliling, Muliyadi; Mohamad, Maryam; Khusaimi, Zuraida; Rusop, M.; Abdullah, Saifollah

2018-05-01

The flower-like zinc oxide (ZnO) were successfully synthesized on porous silicon (PSi) via hydrothermal method. The characteristic of ZnO nanostructures was investigated using field emission scanning microscopy (FESEM) and X-ray diffraction (X-Ray). The FESEM images show the flower-like ZnO nanostructures composed ZnO nanoparticles. The X-ray diffraction shows that strong intensity of (100), (002) and (101) peaks. The structural analysis revealed that the peaks angles were shifted due to the stress or imperfection of the crystalline of ZnO nanostructures. The crystalline sizes in range of 42.60 to 54.09 nm were produced.

Thermal behaviour and microanalysis of coal subbituminus

NASA Astrophysics Data System (ADS)

Heriyanti; Prendika, W.; Ashyar, R.; Sutrisno

2018-04-01

Differential scanning calorimetry (DSC) and X-ray powder diffraction (XRD) is used to study the thermal behaviour of sub-bituminous coal. The DSC experiment was performed in air atmosphere up to 125 °C at a heating rate of 25 °C min1. The DSC curve showed that the distinct transitional stages in the coal samples studied. Thermal heating temperature intervals, peak and dissociation energy of the coal samples were also determined. The XRD analysis was used to evaluate the diffraction pattern and crystal structure of the compounds in the coal sample at various temperatures (25-350 °C). The XRD analysis of various temperatures obtained compounds from the coal sample, dominated by quartz (SiO2) and corundum (Al2O3). The increase in temperature of the thermal treatment showed a better crystal formation.

Spectral analysis of a family of binary inflation rules

NASA Astrophysics Data System (ADS)

Baake, Michael; Grimm, Uwe; Mañibo, Neil

2018-01-01

The family of primitive binary substitutions defined by 1 \\mapsto 0 \\mapsto 0 1^m with m\\in N is investigated. The spectral type of the corresponding diffraction measure is analysed for its geometric realisation with prototiles (intervals) of natural length. Apart from the well-known Fibonacci inflation (m=1 ), the inflation rules either have integer inflation factors, but non-constant length, or are of non-Pisot type. We show that all of them have singular diffraction, either of pure point type or essentially singular continuous.

Non-destructive Quantitative Phase Analysis and Microstructural Characterization of Zirconium Coated U-10Mo Fuel Foils via Neutron Diffraction

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

Cummins, Dustin Ray; Vogel, Sven C.; Hollis, Kendall Jon

2016-10-18

This report uses neutron diffraction to investigate the crystal phase composition of uranium-molybdenum alloy foils (U-10Mo) for the CONVERT MP-1 Reactor Conversion Project, and determines the effect on alpha-uranium contamination following the deposition of a Zr metal diffusion layer by various methods: plasma spray deposition of Zr powders at LANL and hot co-rolling with Zr foils at BWXT. In summary, there is minimal decomposition of the gamma phase U-10Mo foil to alpha phase contamination following both plasma spraying and hot co-rolling. The average unit cell volume, i.e. lattice spacing, of the Zr layer can be mathematically extracted from the diffractionmore » data; co-rolled Zr matches well with literature values of bulk Zr, while plasma sprayed Zr shows a slight increase in the lattice spacing, indicative of interstitial oxygen in the lattice. Neutron diffraction is a beneficial alternative to conventional methods of phase composition, i.e. x ray diffraction (XRD) and destructive metallography. XRD has minimal penetration depth in high atomic number materials, particularly uranium, and can only probe the first few microns of the fuel plate; neutrons pass completely through the foil, allowing for bulk analysis of the foil composition and no issues with addition of cladding layers, as in the final, aluminum-clad reactor fuel plates. Destructive metallography requires skilled technicians, cutting of the foil into small sections, hazardous etching conditions, long polishing and microscopy times, etc.; the neutron diffraction system has an automated sample loader and can fit larger foils, so there is minimal analysis preparation; the total spectrum acquisition time is ~ 1 hour per sample. The neutron diffraction results are limited by spectra refinement/calculation times and the availability of the neutron beam source. In the case of LANSCE at Los Alamos, the beam operates ~50% of the year. Following the lessons learned from these preliminary results, optimizations to the process and analysis can be made, and neutron diffraction can become a viable and efficient technique for gamma/alpha phase composition determination for nuclear fuels.« less

Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules

PubMed Central

Rehman, Abida

2018-01-01

Pharmaceutical salt solvates (dimethyl sulfoxide, DMSO) of the drug triamterene with the coformers acetic, succinic, adipic, pimelic, azelaic and nicotinic acid and ibuprofen are prepared by liquid-assisted grinding and solvent-evaporative crystallization. The modified ΔpK a rule as proposed by Cruz-Cabeza [(2012 ▸). CrystEngComm, 14, 6362–6365] is in close agreement with the results of this study. All adducts were characterized by X-ray diffraction and thermal analytical techniques, including single-crystal X-ray diffraction, powder X-ray diffraction, differential scanning calorimetry and thermal gravimetric analysis. Hydrogen-bonded motifs combined to form a variety of extended tapes and sheets. Analysis of the crystal structures showed that all adducts existed as salt solvates and contained the amino­pyridinium–carboxyl­ate heterodimer, except for the solvate containing triamterene, ibuprofen and DMSO, as a result of the presence of a strong and stable hemitriamterenium duplex. A search of the Cambridge Structural Database (CSD 5.36, Version 1.18) to determine the frequency of occurrence of the putative supramolecular synthons found in this study showed good agreement with previous work. PMID:29755747

Crystallographic site swapping of La3+ ion in BaA'LaTeO6 (A' = Na, K, Rb) double perovskite type compounds: diffraction and photoluminescence evidence for the site swapping.

PubMed

Phatak, R; Gupta, S K; Krishnan, K; Sali, S K; Godbole, S V; Das, A

2014-02-28

Double perovskite type compounds of the formula BaA'LaTeO6 (A' = Na, K, Rb) were synthesized by solid state route and their crystal structures were determined by Rietveld analysis using powder X-ray diffraction and neutron diffraction data. Na compound crystallizes in the monoclinic system with P2₁/n space group whereas, K and Rb compounds crystallize in Fm3m space group. All the three compounds show rock salt type ordering at B site. Crystal structure analysis shows that La ion occupies A site in Na compound whereas, it occupies B site in K and Rb compounds according to the general formula of AA'BB'O6 for a double perovskite type compound. Effect of this crystallographic site swapping of the La ion was also observed in the photoluminescence study by doping Eu(3+) in La(3+) site. The large decrease in the intensity of the electric dipole ((5)D0-(7)F2) transition in the Rb compound compared to the Na compound indicates that Eu(3+) ion resides in the centrosymmetric octahedral environment in the Rb compound.

Digital diffraction analysis enables low-cost molecular diagnostics on a smartphone

PubMed Central

Im, Hyungsoon; Castro, Cesar M.; Shao, Huilin; Liong, Monty; Song, Jun; Pathania, Divya; Fexon, Lioubov; Min, Changwook; Avila-Wallace, Maria; Zurkiya, Omar; Rho, Junsung; Magaoay, Brady; Tambouret, Rosemary H.; Pivovarov, Misha; Weissleder, Ralph; Lee, Hakho

2015-01-01

The widespread distribution of smartphones, with their integrated sensors and communication capabilities, makes them an ideal platform for point-of-care (POC) diagnosis, especially in resource-limited settings. Molecular diagnostics, however, have been difficult to implement in smartphones. We herein report a diffraction-based approach that enables molecular and cellular diagnostics. The D3 (digital diffraction diagnosis) system uses microbeads to generate unique diffraction patterns which can be acquired by smartphones and processed by a remote server. We applied the D3 platform to screen for precancerous or cancerous cells in cervical specimens and to detect human papillomavirus (HPV) DNA. The D3 assay generated readouts within 45 min and showed excellent agreement with gold-standard pathology or HPV testing, respectively. This approach could have favorable global health applications where medical access is limited or when pathology bottlenecks challenge prompt diagnostic readouts. PMID:25870273

Digital diffraction analysis enables low-cost molecular diagnostics on a smartphone.

PubMed

Im, Hyungsoon; Castro, Cesar M; Shao, Huilin; Liong, Monty; Song, Jun; Pathania, Divya; Fexon, Lioubov; Min, Changwook; Avila-Wallace, Maria; Zurkiya, Omar; Rho, Junsung; Magaoay, Brady; Tambouret, Rosemary H; Pivovarov, Misha; Weissleder, Ralph; Lee, Hakho

2015-05-05

The widespread distribution of smartphones, with their integrated sensors and communication capabilities, makes them an ideal platform for point-of-care (POC) diagnosis, especially in resource-limited settings. Molecular diagnostics, however, have been difficult to implement in smartphones. We herein report a diffraction-based approach that enables molecular and cellular diagnostics. The D3 (digital diffraction diagnosis) system uses microbeads to generate unique diffraction patterns which can be acquired by smartphones and processed by a remote server. We applied the D3 platform to screen for precancerous or cancerous cells in cervical specimens and to detect human papillomavirus (HPV) DNA. The D3 assay generated readouts within 45 min and showed excellent agreement with gold-standard pathology or HPV testing, respectively. This approach could have favorable global health applications where medical access is limited or when pathology bottlenecks challenge prompt diagnostic readouts.

Data preparation and evaluation techniques for x-ray diffraction microscopy

DOE PAGES

Steinbrener, Jan; Nelson, Johanna; Huang, Xiaojing; ...

2010-01-01

The post-experiment processing of X-ray Diffraction Microscopy data is often time-consuming and difficult. This is mostly due to the fact that even if a preliminary result has been reconstructed, there is no definitive answer as to whether or not a better result with more consistently retrieved phases can still be obtained. In addition, we show here that the first step in data analysis, the assembly of two-dimensional diffraction patterns from a large set of raw diffraction data, is crucial to obtaining reconstructions of highest possible consistency. We have developed software that automates this process and results in consistently accurate diffractionmore » patterns. We have furthermore derived some criteria of validity for a tool commonly used to assess the consistency of reconstructions, the phase retrieval transfer function, and suggest a modified version that has improved utility for judging reconstruction quality.« less

Expression, purification and preliminary X-ray diffraction studies of the transcriptional factor PyrR from Bacillus halodurans

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

Arreola, Rodrigo; Vega-Miranda, Anita; Gómez-Puyou, Armando

The gene-regulation factor PyrR from B. halodurans has been crystallized in two crystal forms. Preliminary crystallographic analysis showed that the protein forms tetramers in both space groups. The PyrR transcriptional regulator is widely distributed in bacteria. This RNA-binding protein is involved in the control of genes involved in pyrimidine biosynthesis, in which uridyl and guanyl nucleotides function as effectors. Here, the crystallization and preliminary X-ray diffraction analysis of two crystal forms of Bacillus halodurans PyrR are reported. One of the forms belongs to the monoclinic space group P2{sub 1} with unit-cell parameters a = 59.7, b = 87.4, c =more » 72.1 Å, β = 104.4°, while the other form belongs to the orthorhombic space group P22{sub 1}2{sub 1} with unit-cell parameters a = 72.7, b = 95.9, c = 177.1 Å. Preliminary X-ray diffraction data analysis and molecular-replacement solution revealed the presence of four and six monomers per asymmetric unit; a crystallographic tetramer is formed in both forms.« less

A Medipix quantum area detector allows rotation electron diffraction data collection from submicrometre three-dimensional protein crystals

PubMed Central

Nederlof, Igor; van Genderen, Eric; Li, Yao-Wang; Abrahams, Jan Pieter

2013-01-01

When protein crystals are submicrometre-sized, X-ray radiation damage precludes conventional diffraction data collection. For crystals that are of the order of 100 nm in size, at best only single-shot diffraction patterns can be collected and rotation data collection has not been possible, irrespective of the diffraction technique used. Here, it is shown that at a very low electron dose (at most 0.1 e− Å−2), a Medipix2 quantum area detector is sufficiently sensitive to allow the collection of a 30-frame rotation series of 200 keV electron-diffraction data from a single ∼100 nm thick protein crystal. A highly parallel 200 keV electron beam (λ = 0.025 Å) allowed observation of the curvature of the Ewald sphere at low resolution, indicating a combined mosaic spread/beam divergence of at most 0.4°. This result shows that volumes of crystal with low mosaicity can be pinpointed in electron diffraction. It is also shown that strategies and data-analysis software (MOSFLM and SCALA) from X-ray protein crystallography can be used in principle for analysing electron-diffraction data from three-dimensional nanocrystals of proteins. PMID:23793148

N-donor co-ligands driven two new Co(II)- coordination polymers with bi- and trinuclear units: Crystal structures, and magnetic properties

NASA Astrophysics Data System (ADS)

Zhou, Zhi-Hang; Han, Min-Le; Wu, Ya-Pan; Dong, Wen-Wen; Li, Dong-Sheng; Lu, Jack Y.

2016-10-01

Two new Co(II) coordination polymers(CPs), namely [Co2(bpe)2(Hbppc)]n (1) and [Co3(μ3-OH)(bppc)(bpm)(H2O)]·3H2O (2) (H5bppc=biphenyl-2,4,6,3‧,5‧-pentacarboxylic acid, bpe=1,2-bis(4-pyridyl)ethene, bpm=bis(4-pyridyl)amine), have been obtained and characterized by elemental analysis, single-crystal X-ray diffraction, powder X-ray diffraction (PXRD), IR spectra and thermogravimetric analysis (TGA). 1 shows a binodal (4,6)-connected fsc net with a (44·610·8)(44·62) topology, while 2 shows a binodal (5,7)-connected 3D network based on trinuclear [Co3(μ3-OH)]5+ units with unusual (3.46.52.6)(32.46.57.65.7) topology. Variable-temperature magnetic susceptibility measurements reveals that complex 1 shows ferromagnetic interactions between the adjacent Co(II) ions, whereas 2 is a antiferromagnetic system.

Structural analysis of as-deposited and annealed low-temperature gallium arsenide

NASA Astrophysics Data System (ADS)

Matyi, R. J.; Melloch, M. R.; Woodall, J. M.

1993-04-01

The structure of GaAs grown at low substrate temperatures (LT-GaAs) by molecular beam epitaxy has been studied using high resolution X-ray diffraction methods. Double crystal rocking curves from the as-deposited LT-GaAs show well defined interference fringes, indicating a high level of structural perfection. Triple crystal diffraction analysis of the as-deposited sample showed significantly less diffuse scattering near the LT-GaAs 004 reciprocal lattice point compared with the substrate 004 reciprocal lattice point, suggesting that despite the incorporation of approximately 1% excess arsenic, the epitaxial layer had superior crystalline perfection than did the GaAs substrate. Triple crystal scans of annealed LT-GaAs showed an increase in the integrated diffuse intensity by approximately a factor of three as the anneal temperature was increased from 700 to 900°C. Analogous to the effects of SiO2 precipitates in annealed Czochralski silicon, the diffuse intensity is attributed to distortions in the epitaxial LT-GaAs lattice by arsenic precipitates.

Probing the structure of heterogeneous diluted materials by diffraction tomography.

PubMed

Bleuet, Pierre; Welcomme, Eléonore; Dooryhée, Eric; Susini, Jean; Hodeau, Jean-Louis; Walter, Philippe

2008-06-01

The advent of nanosciences calls for the development of local structural probes, in particular to characterize ill-ordered or heterogeneous materials. Furthermore, because materials properties are often related to their heterogeneity and the hierarchical arrangement of their structure, different structural probes covering a wide range of scales are required. X-ray diffraction is one of the prime structural methods but suffers from a relatively poor detection limit, whereas transmission electron analysis involves destructive sample preparation. Here we show the potential of coupling pencil-beam tomography with X-ray diffraction to examine unidentified phases in nanomaterials and polycrystalline materials. The demonstration is carried out on a high-pressure pellet containing several carbon phases and on a heterogeneous powder containing chalcedony and iron pigments. The present method enables a non-invasive structural refinement with a weight sensitivity of one part per thousand. It enables the extraction of the scattering patterns of amorphous and crystalline compounds with similar atomic densities and compositions. Furthermore, such a diffraction-tomography experiment can be carried out simultaneously with X-ray fluorescence, Compton and absorption tomographies, enabling a multimodal analysis of prime importance in materials science, chemistry, geology, environmental science, medical science, palaeontology and cultural heritage.

Application of the polychromatic defocus transfer function to multifocal lenses.

PubMed

Schwiegerling, Jim; Choi, Junoh

2008-11-01

To model the performance of multifocal lenses in polychromatic lighting. The defocus transfer function (DTF) is a mathematical technique for illustrating the optical transfer function for all levels of defocus at a given wavelength. A polychromatic version of the DTF is developed that accounts for changes in cutoff frequency, reduction in diffraction efficiency, ocular chromatic aberration, and photoreceptor spectral sensitivity. The differences between the monochromatic and polychromatic DTF are illustrated with a diffractive multifocal intraocular lens. Polychromatic analysis shows an increase in depth of field of diffractive lenses relative to assessment at a single wavelength. The polychromatic DTF is a useful tool for analyzing presbyopia treatments under "white-light" viewing conditions and provides feedback to lens designers on anticipated performance.

Neutron diffraction study and theoretical analysis of the antiferromagnetic order and the diffuse scattering in the layered kagome system CaBaCo2Fe2O7

NASA Astrophysics Data System (ADS)

Reim, J. D.; Rosén, E.; Zaharko, O.; Mostovoy, M.; Robert, J.; Valldor, M.; Schweika, W.

2018-04-01

The hexagonal swedenborgite, CaBaCo2Fe2O7 , is a chiral frustrated antiferromagnet, in which magnetic ions form alternating kagome and triangular layers. We observe a long-range √{3 }×√{3 } antiferromagnetic order setting in below TN=160 K by neutron diffraction on single crystals of CaBaCo2Fe2O7 . Both magnetization and polarized neutron single crystal diffraction measurements show that close to TN spins lie predominantly in the a b plane, while upon cooling the spin structure becomes increasingly canted due to Dzyaloshinskii-Moriya interactions. The ordered structure can be described and refined within the magnetic space group P 31 m' . Diffuse scattering between the magnetic peaks reveals that the spin order is partial. Monte Carlo simulations based on a Heisenberg model with two nearest-neighbor exchange interactions show a similar diffuse scattering and coexistence of the √{3 }×√{3 } order with disorder. The coexistence can be explained by the freedom to vary spins without affecting the long-range order, which gives rise to ground-state degeneracy. Polarization analysis of the magnetic peaks indicates the presence of long-period cycloidal spin correlations resulting from the broken inversion symmetry of the lattice, in agreement with our symmetry analysis.

Real time analysis of self-assembled InAs/GaAs quantum dot growth by probing reflection high-energy electron diffraction chevron image

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

Kudo, Takuya; Inoue, Tomoya; Kita, Takashi

2008-10-01

Self-assembling process of InAs/GaAs quantum dots has been investigated by analyzing reflection high-energy electron diffraction chevron images reflecting the crystal facet structure surrounding the island. The chevron image shows dramatic changes during the island formation. From the temporal evolution of the chevron tail structure, the self-assembling process has been found to consist of four steps. The initial islands do not show distinct facet structures. Then, the island surface is covered by high-index facets, and this is followed by the formation of stable low-index facets. Finally, the flow of In atoms from the islands occurs, which contributes to flatten the wettingmore » layer. Furthermore, we have investigated the island shape evolution during the GaAs capping layer growth by using the same real-time analysis technique.« less

Improving aluminum particle reactivity by annealing and quenching treatments: Synchrotron X-ray diffraction analysis of strain

DOE PAGES

McCollum, Jena; Pantoya, Michelle L.; Tamura, Nobumichi

2015-11-06

In bulk material processing, annealing and quenching metals such as aluminum (Al) can improve mechanical properties. On a single particle level, affecting mechanical properties may also affect Al particle reactivity. Our study examines the effect of annealing and quenching on the strain of Al particles and the corresponding reactivity of aluminum and copper oxide (CuO) composites. Micron-sized Al particles were annealed and quenched according to treatments designed to affect Al mechanical properties. Furthermore, synchrotron X-ray diffraction (XRD) analysis of the particles reveals that thermal treatment increased the dilatational strain of the aluminum-core, alumina-shell particles. Flame propagation experiments also show thermalmore » treatments effect reactivity when combined with CuO. An effective annealing and quenching treatment for increasing aluminum reactivity was identified. Our results show that altering the mechanical properties of Al particles affects their reactivity.« less

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

Hernandez, Y.; Carriazo, J.G.; Almanza, O.

Materials from a mining process, in which ferronickel metal extraction is the principal aim, were studied. The residual solid (scum) obtained in this process leads to large-scale accumulation of a vitreous material (pollutant) which creates an environmental problem. These materials were characterized by EPR, X-ray diffraction and X-ray fluorescence. The results indicate that the analyzed solids are rich in Fe{sub 2}O{sub 3} and NiO among other oxides. The scum material shows diffraction signals corresponding to the minerals enstatite (pyroxene) and {alpha}-alumina. Moreover, the scum EPR analysis showed a broad line around g = 2.1 corresponding to Fe{sup 3+} clusters inmore » a complex glassy matrix. An analysis of EPR at different temperatures was also performed. The objective of this work, as a first exploratory stage, is to develop a better understanding of the residual solids in order to identify potential applications.« less

Studies on the growth, structural, optical, mechanical properties of 8-hydroxyquinoline single crystal by vertical Bridgman technique

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

Prabhakaran, SP.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in; Velusamy, P.

2011-11-15

Highlights: {yields} Growth of bulk single crystal of 8-hydroxyquinoline (8-HQ) by vertical Bridgman technique for the first time. {yields} The crystalline perfection is reasonably good. {yields} The photoluminescence spectrum shows that the material is suitable for blue light emission. -- Abstract: Single crystal of organic nonlinear optical material, 8-hydroxyquinoline (8-HQ) of dimension 52 mm (length) x 12 mm (dia.) was grown from melt using vertical Bridgman technique. The crystal system of the material was confirmed by powder X-ray diffraction analysis. The crystalline perfection of the grown crystal was examined by high-resolution X-ray diffraction study. Low angular spread around 400'' ofmore » the diffraction curve and the low full width half maximum values show that the crystalline perfection is reasonably good. The recorded photoluminescence spectrum shows that the material is suitable for blue light emission. Optical transmittance for the UV and visible region was measured and mechanical strength was estimated from Vicker's microhardness test along the growth face of the grown crystal.« less

Adequacy of laser diffraction for soil particle size analysis

PubMed Central

Fisher, Peter; Aumann, Colin; Chia, Kohleth; O'Halloran, Nick; Chandra, Subhash

2017-01-01

Sedimentation has been a standard methodology for particle size analysis since the early 1900s. In recent years laser diffraction is beginning to replace sedimentation as the prefered technique in some industries, such as marine sediment analysis. However, for the particle size analysis of soils, which have a diverse range of both particle size and shape, laser diffraction still requires evaluation of its reliability. In this study, the sedimentation based sieve plummet balance method and the laser diffraction method were used to measure the particle size distribution of 22 soil samples representing four contrasting Australian Soil Orders. Initially, a precise wet riffling methodology was developed capable of obtaining representative samples within the recommended obscuration range for laser diffraction. It was found that repeatable results were obtained even if measurements were made at the extreme ends of the manufacturer’s recommended obscuration range. Results from statistical analysis suggested that the use of sample pretreatment to remove soil organic carbon (and possible traces of calcium-carbonate content) made minor differences to the laser diffraction particle size distributions compared to no pretreatment. These differences were found to be marginally statistically significant in the Podosol topsoil and Vertosol subsoil. There are well known reasons why sedimentation methods may be considered to ‘overestimate’ plate-like clay particles, while laser diffraction will ‘underestimate’ the proportion of clay particles. In this study we used Lin’s concordance correlation coefficient to determine the equivalence of laser diffraction and sieve plummet balance results. The results suggested that the laser diffraction equivalent thresholds corresponding to the sieve plummet balance cumulative particle sizes of < 2 μm, < 20 μm, and < 200 μm, were < 9 μm, < 26 μm, < 275 μm respectively. The many advantages of laser diffraction for soil particle size analysis, and the empirical results of this study, suggest that deployment of laser diffraction as a standard test procedure can provide reliable results, provided consistent sample preparation is used. PMID:28472043

Crystallization and preliminary X-ray diffraction analysis of restriction endonuclease EcoRII

NASA Technical Reports Server (NTRS)

Karpova, E. A.; Meehan, E.; Pusey, M. L.; Chen, L.

1999-01-01

Crystals of the restriction endonuclease EcoRII have been obtained by the vapor-diffusion technique in the presence of ammonium sulfate or polyethylene glycol. The best crystals were grown with ammonium sulfate as a precipitant. Crystals with dimensions of up to 0.6 x 0. 6 x 0.6 mm have been observed. The crystals diffract to about 4.0 A resolution at a cryo-temperature of 100 K using a rotating-anode X-ray source and a Rigaku R-AXIS IV imaging-plate detector. The space group has been determined to be either I23 or I2(1)3, with unit-cell parameters a = b = c = 160.3 A, alpha = beta = gamma = 90 degrees. The crystal asymmetric unit contains two protein molecules, and self-rotation function analysis shows a pseudo-twofold symmetry relating the two monomers. Attempts to improve the resolution of crystal diffraction and to search for heavy-atom derivatives are under way.

First global next-to-leading order determination of diffractive parton distribution functions and their uncertainties within the xFitter framework

NASA Astrophysics Data System (ADS)

Goharipour, Muhammad; Khanpour, Hamzeh; Guzey, Vadim

2018-04-01

We present GKG18-DPDFs, a next-to-leading order (NLO) QCD analysis of diffractive parton distribution functions (diffractive PDFs) and their uncertainties. This is the first global set of diffractive PDFs determined within the xFitter framework. This analysis is motivated by all available and most up-to-date data on inclusive diffractive deep inelastic scattering (diffractive DIS). Heavy quark contributions are considered within the framework of the Thorne-Roberts (TR) general mass variable flavor number scheme (GM-VFNS). We form a mutually consistent set of diffractive PDFs due to the inclusion of high-precision data from H1/ZEUS combined inclusive diffractive cross sections measurements. We study the impact of the H1/ZEUS combined data by producing a variety of determinations based on reduced data sets. We find that these data sets have a significant impact on the diffractive PDFs with some substantial reductions in uncertainties. The predictions based on the extracted diffractive PDFs are compared to the analyzed diffractive DIS data and with other determinations of the diffractive PDFs.

Ultrafast X-ray diffraction probe of terahertz field-driven soft mode dynamics in SrTiO 3

DOE PAGES

Kozina, M.; van Driel, T.; Chollet, M.; ...

2017-05-03

We use ultrafast x-ray pulses to characterize the lattice response of SrTiO 3 when driven by strong terahertz (THz) fields. We observe transient changes in the diffraction intensity with a delayed onset with respect to the driving field. Fourier analysis reveals two frequency components corresponding to the two lowest energy zone-center optical modes in SrTiO 3. Lastly, the lower frequency mode exhibits clear softening as the temperature is decreased while the higher frequency mode shows slight temperature dependence.

Ultrafast X-ray diffraction probe of terahertz field-driven soft mode dynamics in SrTiO 3

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

Kozina, M.; van Driel, T.; Chollet, M.

We use ultrafast x-ray pulses to characterize the lattice response of SrTiO 3 when driven by strong terahertz (THz) fields. We observe transient changes in the diffraction intensity with a delayed onset with respect to the driving field. Fourier analysis reveals two frequency components corresponding to the two lowest energy zone-center optical modes in SrTiO 3. Lastly, the lower frequency mode exhibits clear softening as the temperature is decreased while the higher frequency mode shows slight temperature dependence.

Spread spectrum phase modulation for coherent X-ray diffraction imaging.

PubMed

Zhang, Xuesong; Jiang, Jing; Xiangli, Bin; Arce, Gonzalo R

2015-09-21

High dynamic range, phase ambiguity and radiation limited resolution are three challenging issues in coherent X-ray diffraction imaging (CXDI), which limit the achievable imaging resolution. This paper proposes a spread spectrum phase modulation (SSPM) method to address the aforementioned problems in a single strobe. The requirements on phase modulator parameters are presented, and a practical implementation of SSPM is discussed via ray optics analysis. Numerical experiments demonstrate the performance of SSPM under the constraint of available X-ray optics fabrication accuracy, showing its potential to real CXDI applications.

Hybrid Modes in Long Wavelength Free Electron Lasers

DTIC Science & Technology

2010-12-01

response, including the time for reviewing instruction, searching existing data sources, gathering and maintaining the data needed, and completing and...diffraction along one axis, allowing free space diffraction along the other axis. We continue the analysis of the relativistic electron beam, co-propagating...control diffraction along one axis, allowing free space diffraction along the other axis. We continue the analysis of the relativistic electron beam, co

Phasor Analysis of Binary Diffraction Gratings with Different Fill Factors

ERIC Educational Resources Information Center

Martinez, Antonio; Sanchez-Lopez, Ma del Mar; Moreno, Ignacio

2007-01-01

In this work, we present a simple analysis of binary diffraction gratings with different slit widths relative to the grating period. The analysis is based on a simple phasor technique directly derived from the Huygens principle. By introducing a slit phasor and a grating phasor, the intensity of the diffracted orders and the grating's resolving…

Fast and accurate focusing analysis of large photon sieve using pinhole ring diffraction model.

PubMed

Liu, Tao; Zhang, Xin; Wang, Lingjie; Wu, Yanxiong; Zhang, Jizhen; Qu, Hemeng

2015-06-10

In this paper, we developed a pinhole ring diffraction model for the focusing analysis of a large photon sieve. Instead of analyzing individual pinholes, we discuss the focusing of all of the pinholes in a single ring. An explicit equation for the diffracted field of individual pinhole ring has been proposed. We investigated the validity range of this generalized model and analytically describe the sufficient conditions for the validity of this pinhole ring diffraction model. A practical example and investigation reveals the high accuracy of the pinhole ring diffraction model. This simulation method could be used for fast and accurate focusing analysis of a large photon sieve.

X-ray diffraction, IR spectroscopy and thermal characterization of partially hydrolyzed guar gum.

PubMed

Mudgil, Deepak; Barak, Sheweta; Khatkar, B S

2012-05-01

Guar gum was hydrolyzed using cellulase from Aspergillus niger at 5.6 pH and 50°C temperature. Hydrolyzed guar gum sample was characterized using Fourier transform infrared spectroscopy, differential scanning calorimetry, thermogravimetric analysis, X-ray diffraction, dilute solution viscometry and rotational viscometry. Viscometry analysis of native guar gum showed a molecular weight of 889742.06, whereas, after enzymatic hydrolysis, the resultant product had a molecular weight of 7936.5. IR spectral analysis suggests that after enzymatic hydrolysis of guar gum there was no major transformation of functional group. Thermal analysis revealed no major change in thermal behavior of hydrolyzed guar gum. It was shown that partial hydrolysis of guar gum could be achieved by inexpensive and food grade cellulase (Aspergillus niger) having commercial importance and utilization as a functional soluble dietary fiber for food industry. Copyright © 2012 Elsevier B.V. All rights reserved.

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

Rodriguez, Mark A.; Coker, Eric Nicholas; Griego, James J. M.

High-temperature X-ray diffraction with concurrent gas chromatography (GC) was used to study cobalt disulfide cathode pellets disassembled from thermal batteries. When CoS 2 cathode materials were analyzed in an air environment, oxidation of the K(Br, Cl) salt phase in the cathode led to the formation of K 2SO 4 that subsequently reacted with the pyrite-type CoS 2 phase leading to cathode decomposition between ~260 and 450 °C. Here, independent thermal analysis experiments, i.e. simultaneous thermogravimetric analysis/differential scanning calorimetry/mass spectrometry (MS), augmented the diffraction results and support the overall picture of CoS 2 decomposition. Both gas analysis measurements (i.e. GC andmore » MS) from the independent experiments confirmed the formation of SO 2 off-gas species during breakdown of the CoS 2. In contrast, characterization of the same cathode material under inert conditions showed the presence of CoS 2 throughout the entire temperature range of analysis.« less

[Does carbonate originate from carbonate-calcium crystal component of the human urinary calculus?].

PubMed

Yuzawa, Masayuki; Nakano, Kazuhiko; Kumamaru, Takatoshi; Nukui, Akinori; Ikeda, Hitoshi; Suzuki, Kazumi; Kobayashi, Minoru; Sugaya, Yasuhiro; Morita, Tatsuo

2008-09-01

It gives important information in selecting the appropriate treatment for urolithiasis to confirm the component of urinary calculus. Presently component analysis of the urinary calculus is generally performed by infrared spectroscopy which is employed by companies providing laboratory testing services in Japan. The infrared spectroscopy determines the molecular components from the absorption spectra in consequence of atomic vibrations. It has the drawback that an accurate crystal structure cannot be analyzed compared with the X-ray diffraction method which analyzes the crystal constituent based on the diffraction of X-rays on crystal lattice. The components of the urinary calculus including carbonate are carbonate apatite and calcium carbonate such as calcite. Although the latter is reported to be very rare component in human urinary calculus, the results by infrared spectroscopy often show that calcium carbonate is included in calculus. The infrared spectroscopy can confirm the existence of carbonate but cannot determine whether carbonate is originated from carbonate apatite or calcium carbonate. Thus, it is not clear whether calcium carbonate is included in human urinary calculus component in Japan. In this study, we examined human urinary calculus including carbonate by use of X-ray structural analysis in order to elucidate the origin of carbonate in human urinary calculus. We examined 17 human calculi which were reported to contain calcium carbonate by infrared spectroscopy performed in the clinical laboratory. Fifteen calculi were obtained from urinary tract, and two were from gall bladder. The stones were analyzed by X-ray powder method after crushed finely. The reports from the clinical laboratory showed that all urinary culculi consisted of calcium carbonate and calcium phosphate, while the gallstones consisted of calcium carbonate. But the components of all urinary calculi were revealed to be carbonate apatite by X-ray diffraction. The components of gallstones were shown to be calcium carbonate (one calcite and the other aragonite) not only by infrared spectroscopy but by X-ray diffraction. It was shown that component analysis of the calculus could be more accurately performed by adding X-ray diffraction method to infrared spectroscopy. It was shown that calcium carbonate existed in a gallstone. As for the carbonate in human urinary calculi, present study showed that it was not calcium carbonate origin but carbonate apatite origin.

Mössbauer study of Brazilian soapstone

NASA Astrophysics Data System (ADS)

Gonçalves, M. A.; de Jesus Filho, M. F.; Garg, V. K.

1991-11-01

Steatite mineral rocks, soapstone, have been studied by X-ray diffraction, optical microscopic analysis (modal analysis), electron probe micro analysis and Mössbauer spectroscopy for characterization, mineral percentages and chemical composition. Mössbauer spectra show both, magnetic interactions corresponding to magnetite and doublets corresponding to talc. chlorite, dolomite and tremolite. The temperature dependence of the quadrupole splitting in dolomite has been explained in terms of crystal field interaction.

Mapping of reciprocal space of La{sub 0.30}CoO{sub 2} in 3D: Analysis of superstructure diffractions and intergrowths with Co{sub 3}O{sub 4}

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

Brázda, Petr, E-mail: brazda@fzu.cz; Palatinus, Lukáš; Klementová, Mariana

2015-07-15

We have used electron diffraction tomography and powder X-ray diffraction to elucidate the structural properties of layered cobaltate γ-La{sub 0.30}CoO{sub 2}. The structure consists of hexagonal sheets of edge-sharing CoO{sub 6} octahedra interleaved by lanthanum monolayers. The La{sup 3+} cations occupy only one third of available P2 sites, forming a 2-dimensional a√3×a√3 superstructure in a–b plane. The results show that there exists no order in the mutual relative shift between the neighbouring La interlayers within the a–b plane. This is manifested in the observed monotonous decrease of the diffracted intensity of the superstructure diffractions along c{sup ⁎} in both X-raymore » and electron diffraction data. The observed lack of stacking order differentiates the La{sub x}CoO{sub 2} from its Ca and Sr analogues where at least a partial stacking order of the cationic interlayers is manifested in experimental data published in literature. - Highlights: • We use electron diffraction tomography for reciprocal space mapping of La{sub 0.30}CoO{sub 2}. • We observed a complete disorder of the stacking of Lanthanum interlayers. • Co{sub 3}O{sub 4} intergrown with La{sub 0.30}CoO{sub 2} crystals brings about fake superstructure diffractions. • Twinning of Co{sub 3}O{sub 4} enhances the problem of fake superstructure diffractions.« less

Synthesis and anti-lung cancer activity of a novel arsenomolybdate compound

NASA Astrophysics Data System (ADS)

Zhu, Tian-Tian; Wang, Juan; Chen, Song-Hu

2017-12-01

The new compound based on Wells-Dawson-type arsenomolybdate: [{Cu10(pz)11Cl4}{As2IIIAs2VMo6VMo12VIO62}]·H2O (1) has been hydrothermally synthesized and characterized by single-crystal X-ray diffraction analysis, X-ray powder diffraction (XRPD), XPS spectroscopy and thermogravimetric analysis (TG). Compound 1 is consisted of two As caps Wells-dawson-type arsenomolybdate and {Cu10(py)11} complexes by chloride bridge. In addition, the antitumor effects of the title compound 1 were studied on three human lung cancer cells (A549, SK-LU-1 and SW1573). The results showed that compared with the positive reference drug carboplatin, compound 1 displayed efficient antitumor activity.

Acoustic emissions imaging and synchrotron X-ray diffraction analysis of calcite at high pressure and temperature

NASA Astrophysics Data System (ADS)

Gasc, J.; Brantut, N.; Schubnel, A.; Brunet, F.; Mueller, H.

2008-12-01

We have monitored from in-situ X-ray diffraction coupled to Acoustic Emission (AE) imaging, the behavior of a fine grained synthetic calcite aggregate, at 0.66 GPa and for temperatures ranging from ambient to 1200° C. The powder sample was placed in a boron-epoxy assembly with an 8 mm edge-length and loaded in the MAX80 cubic multi-anvil press installed on the German synchrotron (HASYLAB-DESY, Hamburg). AE were recorded using five piezoceramic transducers (5 MHz eigen frequency) glued on each of the five WC anvils (4 side anvils and upper one). Full waveforms were acquired using an eight channel digital oscilloscope and located using the software Insite (ASC Ltd). Beyond 600° C, calcite grains started growing as evidenced by huge changes in the relative intensity of the diffraction lines. This is correlated to a sudden burst of AE which all located within the sample volume. These AE may indicate that stress relaxation, going on as intra-crystalline plasticity mechanisms were activated, released enough acoustic energy to be recorded and located. Although the diffraction data showed that grain growth continued beyond 800° C, the acoustic activity progressively decreased to below the sensitivity of our recording device (i.e. the triggering level). However, at temperature higher than 1000° C, a large number of AE were recorded again ( 2000 events). AE location revealed that the AE front progressed inwards the sample. The complete loss of diffraction signal and the post-mortem recovery of small amounts of CaO suggest that the second AE burst may be related to calcite melting/decarbonation. Perspectives include thorough microstructural analysis of the samples using electron microscopies (SEM and TEM) as well as a statistical and mechanical analysis of the acoustic data.

Investigation on bandgap, diffraction, interference, and refraction effects of photonic crystal structure in GaN/InGaN LEDs for light extraction.

PubMed

Patra, Saroj Kanta; Adhikari, Sonachand; Pal, Suchandan

2014-06-20

In this paper, we have made a clear differentiation among bandgap, diffraction, interference, and refraction effects in photonic crystal structures (PhCs). For observing bandgap, diffraction, and refraction effects, PhCs are considered on the top p-GaN surface of light emitting diodes (LEDs), whereas for interference effect, hole type PhCs are considered to be embedded within n-GaN layer of LED. From analysis, it is observed that at a particular lattice periodicity, for which bandgap lies within the wavelength of interest shows a significant light extraction due to inhibition of guided mode. Beyond a certain periodicity, diffraction effect starts dominating and light extraction improves further. The interference effect is observed in embedded photonic crystal LEDs, where depth of etching supports constructive interference of outward light waves. We have also shed light on refraction effects exhibited by the PhCs and whether negative refraction properties of PhCs may be useful in case of LED light extraction.

Multiple diffraction in an icosahedral Al-Cu-Fe quasicrystal

NASA Astrophysics Data System (ADS)

Fan, C. Z.; Weber, Th.; Deloudi, S.; Steurer, W.

2011-07-01

In order to reveal its influence on quasicrystal structure analysis, multiple diffraction (MD) effects in an icosahedral Al-Cu-Fe quasicrystal have been investigated in-house on an Oxford Diffraction four-circle diffractometer equipped with an Onyx™ CCD area detector and MoKα radiation. For that purpose, an automated approach for Renninger scans (ψ-scans) has been developed. Two weak reflections were chosen as the main reflections (called P) in the present measurements. As is well known for periodic crystals, it is also observed for this quasicrystal that the intensity of the main reflection may significantly increase if the simultaneous (H) and the coupling (P-H) reflections are both strong, while there is no obvious MD effect if one of them is weak. The occurrence of MD events during ψ-scans has been studied based on an ideal structure model and the kinematical MD theory. The reliability of the approach is revealed by the good agreement between simulation and experiment. It shows that the multiple diffraction effect is quite significant.

Imaging nanoscale lattice variations by machine learning of x-ray diffraction microscopy data

DOE PAGES

Laanait, Nouamane; Zhang, Zhan; Schlepütz, Christian M.

2016-08-09

In this paper, we present a novel methodology based on machine learning to extract lattice variations in crystalline materials, at the nanoscale, from an x-ray Bragg diffraction-based imaging technique. By employing a full-field microscopy setup, we capture real space images of materials, with imaging contrast determined solely by the x-ray diffracted signal. The data sets that emanate from this imaging technique are a hybrid of real space information (image spatial support) and reciprocal lattice space information (image contrast), and are intrinsically multidimensional (5D). By a judicious application of established unsupervised machine learning techniques and multivariate analysis to this multidimensional datamore » cube, we show how to extract features that can be ascribed physical interpretations in terms of common structural distortions, such as lattice tilts and dislocation arrays. Finally, we demonstrate this 'big data' approach to x-ray diffraction microscopy by identifying structural defects present in an epitaxial ferroelectric thin-film of lead zirconate titanate.« less

Imaging nanoscale lattice variations by machine learning of x-ray diffraction microscopy data

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

Laanait, Nouamane; Zhang, Zhan; Schlepütz, Christian M.

In this paper, we present a novel methodology based on machine learning to extract lattice variations in crystalline materials, at the nanoscale, from an x-ray Bragg diffraction-based imaging technique. By employing a full-field microscopy setup, we capture real space images of materials, with imaging contrast determined solely by the x-ray diffracted signal. The data sets that emanate from this imaging technique are a hybrid of real space information (image spatial support) and reciprocal lattice space information (image contrast), and are intrinsically multidimensional (5D). By a judicious application of established unsupervised machine learning techniques and multivariate analysis to this multidimensional datamore » cube, we show how to extract features that can be ascribed physical interpretations in terms of common structural distortions, such as lattice tilts and dislocation arrays. Finally, we demonstrate this 'big data' approach to x-ray diffraction microscopy by identifying structural defects present in an epitaxial ferroelectric thin-film of lead zirconate titanate.« less

Combined experimental and theoretical study of fast atom diffraction on the β2(2×4) reconstructed GaAs(001) surface

NASA Astrophysics Data System (ADS)

Debiossac, M.; Zugarramurdi, A.; Khemliche, H.; Roncin, P.; Borisov, A. G.; Momeni, A.; Atkinson, P.; Eddrief, M.; Finocchi, F.; Etgens, V. H.

2014-10-01

A grazing incidence fast atom diffraction (GIFAD or FAD) setup, installed on a molecular beam epitaxy chamber, has been used to characterize the β2(2×4) reconstruction of a GaAs(001) surface at 530∘C under an As4 overpressure. Using a 400-eV 4He beam, high-resolution diffraction patterns with up to eighty well-resolved diffraction orders are observed simultaneously, providing a detailed fingerprint of the surface structure. Experimental diffraction data are in good agreement with results from quantum scattering calculations based on an ab initio projectile-surface interaction potential. Along with exact calculations, we show that a straightforward semiclassical analysis allows the features of the diffraction chart to be linked to the main characteristics of the surface reconstruction topography. Our results demonstrate that GIFAD is a technique suitable for measuring in situ the subtle details of complex surface reconstructions. We have performed measurements at very small incidence angles, where the kinetic energy of the projectile motion perpendicular to the surface can be reduced to less than 1 meV. This allowed the depth of the attractive van der Waals potential well to be estimated as -8.7 meV in very good agreement with results reported in literature.

Structural and electron diffraction scaling of twisted graphene bilayers

NASA Astrophysics Data System (ADS)

Zhang, Kuan; Tadmor, Ellad B.

2018-03-01

Multiscale simulations are used to study the structural relaxation in twisted graphene bilayers and the associated electron diffraction patterns. The initial twist forms an incommensurate moiré pattern that relaxes to a commensurate microstructure comprised of a repeating pattern of alternating low-energy AB and BA domains surrounding a high-energy AA domain. The simulations show that the relaxation mechanism involves a localized rotation and shrinking of the AA domains that scales in two regimes with the imposed twist. For small twisting angles, the localized rotation tends to a constant; for large twist, the rotation scales linearly with it. This behavior is tied to the inverse scaling of the moiré pattern size with twist angle and is explained theoretically using a linear elasticity model. The results are validated experimentally through a simulated electron diffraction analysis of the relaxed structures. A complex electron diffraction pattern involving the appearance of weak satellite peaks is predicted for the small twist regime. This new diffraction pattern is explained using an analytical model in which the relaxation kinematics are described as an exponentially-decaying (Gaussian) rotation field centered on the AA domains. Both the angle-dependent scaling and diffraction patterns are in quantitative agreement with experimental observations. A Matlab program for extracting the Gaussian model parameters accompanies this paper.

Dicoumarol complexes of Cu(II) based on 1,10-phenanthroline: Synthesis, X-ray diffraction studies, thermal behavior and biological evaluation

NASA Astrophysics Data System (ADS)

Dholariya, Hitesh R.; Patel, Ketan S.; Patel, Jiten C.; Patel, Kanuprasad D.

2013-05-01

A series of Cu(II) complexes containing dicoumarol derivatives and 1, 10-phenanthroline have been synthesized. Structural and spectroscopic properties of ligands were studied on the basis of mass spectra, NMR (1H and 13C) spectra, FT-IR spectrophotometry and elemental analysis, while physico-chemical, spectroscopic and thermal properties of mixed ligand complexes have been studied on the basis of infrared spectra, mass spectra, electronic spectra, powder X-ray diffraction, elemental analysis and thermogravimetric analysis. X-ray diffraction study suggested the suitable octahedral geometry for hexa-coordinated state. The kinetic parameters such as order of reaction (n), energy of activation (Ea), entropy (S*), pre-exponential factor (A), enthalpy (H*) and Gibbs free energy (G*) have been calculated using Freeman-Carroll method. Ferric-reducing antioxidant power (FRAP) of all complexes were measured. All the compounds were screened for their antibacterial activity against Escherichia coli, Pseudomonas aeruginosa, Streptococcus pyogenes and Bacillus subtilis, while antifungal activity against Candida albicans and Aspergillus niger have been carried out. Also compounds against Mycobacterium tuberculosis shows clear enhancement in the anti-tubercular activity upon copper complexation.

Catharanthus roseus: a natural source for the synthesis of silver nanoparticles

PubMed Central

Mukunthan, KS; Elumalai, EK; Patel, Trupti N; Murty, V Ramachandra

2011-01-01

Objective To develop a simple rapid procedure for bioreduction of silver nanoparticles (AgNPs) using aqueous leaves extracts of Catharanthus roseus (C. roseus). Methods Characterization were determined by using UV-Vis spectrophotometry, scanning electron microscopy (SEM), energy dispersive X-ray and X-ray diffraction. Results SEM showed the formation of silver nanoparticles with an average size of 67 nm to 48 nm. X-ray diffraction analysis showed that the particles were crystalline in nature with face centered cubic geometry. Conclusions C. roseus demonstrates strong potential for synthesis of silver nanoparticles by rapid reduction of silver ions (Ag+ to Ag0). This study provides evidence for developing large scale commercial production of value-added products for biomedical/nanotechnology-based industries. PMID:23569773

Low-temperature growth and photoluminescence property of ZnS nanoribbons.

PubMed

Zhang, Zengxing; Wang, Jianxiong; Yuan, Huajun; Gao, Yan; Liu, Dongfang; Song, Li; Xiang, Yanjuan; Zhao, Xiaowei; Liu, Lifeng; Luo, Shudong; Dou, Xinyuan; Mou, Shicheng; Zhou, Weiya; Xie, Sishen

2005-10-06

At a low temperature of 450 degrees C, ZnS nanoribbons have been synthesized on Si and KCl substrates by a simple chemical vapor deposition (CVD) method with a two-temperature-zone furnace. Zinc and sulfur powders are used as sources in the different temperature zones. X-ray diffraction (XRD), selected area electron diffraction (SEAD), and transmission electron microscopy (TEM) analysis show that the ZnS nanoribbons are the wurtzite structure, and there are two types-single-crystal and bicrystal nanoribbons. Photoluminescence (PL) spectrum shows that the spectrum mainly includes two parts: a purple emission band centering at about 390 nm and a blue emission band centering at about 445 nm with a weak green shoulder around 510 nm.

Applications of the diffraction and interference of light and electronic waves

NASA Astrophysics Data System (ADS)

Bahrim, Cristian; Lanning, Robert

2010-10-01

As part of a NSF sponsored program, called STAIRSTEP, at Lamar University we work on improving the basic knowledge of our physics majors in topics with broader impact in various areas of science and engineering [1]. The purpose is to facilitate a deeper understanding of some fundamental concepts in the field of optics through hands-on experience [2]. We choose to study the interference/diffraction of light and matter waves, because of its fundamental importance in physics with many applications. We target multiple goals in our field of study such as to understand the formation of electronic waves (wave packets) and their interaction with atoms in crystals (electron diffraction); the Fourier analysis of light with applications in spectroscopy, etc. We can show that a crystal lattice Fourier transforms the sinusoidal waves associated to free electrons fired toward the crystal. Our studies led to a simple and instructive recipe for discovering the arrangement of atoms in crystals from the analysis of the diffraction patterns produced by radiation or by electrons transmitted through crystals. [1] Doerschuk P. et al., 39th ASEE/IEEE Frontiers in Education Conference, San Antonio 2009, M3F-1. [2] Bahrim C, Innovation 2006 -- World Innovations in Engineering Education and Research, Chapter 17, iNEER Innovation Series, ISBN 0-9741252-5-3.

Real time neutron diffraction and NMR of the Empress II glass-ceramic system.

PubMed

O'Donnell, M D; Hill, R G; Karpukhina, N; Law, R V

2011-10-01

This study reports real time neutron diffraction on the Empress II glass-ceramic system. The commercial glass-ceramics was characterized by real time neutron diffraction, ³¹P and ²⁹Si solid-state MAS-NMR, DSC and XRD. On heating, the as-received glass ceramic contained lithium disilicate (Li₂Si₂O₅), which melted with increasing temperature. This was revealed by neutron diffraction which showed the Bragg peaks for this phase had disappeared by 958°C in agreement with thermal analysis. On cooling lithium metasilicate (Li₂SiO₃) started to form at around 916°C and a minor phase of cristobalite at around 852°C. The unit cell volume of both Li-silicate phases increased linearly with temperature at a rate of +17×10⁻³ ų.°C⁻¹. Room temperature powder X-ray diffraction (XRD) of the material after cooling confirms presence of the lithium metasilicate and cristobalite as the main phases and shows, in addition, small amount of lithium disilicate and orthophosphate. ³¹P MAS-NMR reveals presence of the lithiorthophosphate (Li₃PO₄) before and after heat treatment. The melting of lithium disilicate on heating and crystallisation of lithium metasilicate on cooling agree with endothermic and exotermic features respectively observed by DSC. ²⁹Si MAS-NMR shows presence of lithium disilicate phase in the as-received glass-ceramic, though not in the major proportion, and lithium metasilicate in the material after heat treatment. Both phases have significantly long T₁ relaxation time, especially the lithium metasilicate, therefore, a quantitative analysis of the ²⁹Si MAS-NMR spectra was not attempted. Significance. The findings of the present work demonstrate importance of the commercially designed processing parameters in order to preserve desired characteristics of the material. Processing the Empress II at a rate slower than recommended 60°C min⁻¹ or long isothermal hold at the maximal processing temperature 920°C can cause crystallization of lithium metasilicate and cristobalite instead of lithium disilicate as major phase. Copyright © 2011 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Light distribution in diffractive multifocal optics and its optimization.

PubMed

Portney, Valdemar

2011-11-01

To expand a geometrical model of diffraction efficiency and its interpretation to the multifocal optic and to introduce formulas for analysis of far and near light distribution and their application to multifocal intraocular lenses (IOLs) and to diffraction efficiency optimization. Medical device consulting firm, Newport Coast, California, USA. Experimental study. Application of a geometrical model to the kinoform (single focus diffractive optical element) was expanded to a multifocal optic to produce analytical definitions of light split between far and near images and light loss to other diffraction orders. The geometrical model gave a simple interpretation of light split in a diffractive multifocal IOL. An analytical definition of light split between far, near, and light loss was introduced as curve fitting formulas. Several examples of application to common multifocal diffractive IOLs were developed; for example, to light-split change with wavelength. The analytical definition of diffraction efficiency may assist in optimization of multifocal diffractive optics that minimize light loss. Formulas for analysis of light split between different foci of multifocal diffractive IOLs are useful in interpreting diffraction efficiency dependence on physical characteristics, such as blaze heights of the diffractive grooves and wavelength of light, as well as for optimizing multifocal diffractive optics. Disclosure is found in the footnotes. Copyright © 2011 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

Frequency analysis for modulation-enhanced powder diffraction.

PubMed

Chernyshov, Dmitry; Dyadkin, Vadim; van Beek, Wouter; Urakawa, Atsushi

2016-07-01

Periodic modulation of external conditions on a crystalline sample with a consequent analysis of periodic diffraction response has been recently proposed as a tool to enhance experimental sensitivity for minor structural changes. Here the intensity distributions for both a linear and nonlinear structural response induced by a symmetric and periodic stimulus are analysed. The analysis is further extended for powder diffraction when an external perturbation changes not only the intensity of Bragg lines but also their positions. The derived results should serve as a basis for a quantitative modelling of modulation-enhanced diffraction data measured in real conditions.

Quantitative analysis of thoria phase in Th-U alloys using diffraction studies

NASA Astrophysics Data System (ADS)

Thakur, Shital; Krishna, P. S. R.; Shinde, A. B.; Kumar, Raj; Roy, S. B.

2017-05-01

In the present study the quantitative phase analysis of Th-U alloys in bulk form namely Th-52 wt% U and Th-3wt%U has been performed over the data obtained from both X ray diffraction and neutron diffraction technique using Rietveld method of FULLPROF software. Quantifying thoria (ThO2) phase present in bulk of the sample is limited due to surface oxidation and low penetration of x rays in high Z material. Neutron diffraction study probing bulk of the samples has been presented in comparison with x-ray diffraction study.

Phase Compositions of Self Reinforcement Al2O3/CaAl12O19 Composite using X-ray Diffraction Data and Rietveld Technique

NASA Astrophysics Data System (ADS)

Asmi, D.; Low, I. M.; O'Connor, B.

2008-03-01

The analysis of x-ray diffraction (XRD) patterns by the Rietveld technique was tested to the quantitatively phase compositions of self reinforcement Al2O3/CaAl12O19 composite. Room-temperature XRD patterns revealed that α-Al2O3 was the only phase presence in the CA0 sample, whereas the α-Al2O3 and CaAl12O19 phases were found for CA5, CA15, CA30, and CA50 samples. The peak intensity of CA6 in the self reinforcement Al2O3/CaAl12O19 composites increased in proportion with increase in CaAl12O19 content in contrast to α-Al2O3. The diffraction patterns for CA100 sample shows minor traces of α-Al2O3 even in relatively low peak intensity. It is suggesting that the in-situ reaction sintering of raw materials were not react completely to form 100 wt% CaAl12O19 at temperature 1650 °C. Quantitative phase compositions of self reinforcement Al2O3/CaAl12O19 composites by Rietveld analysis with XRD data has been well demonstrated. The results showed that the GOF values are relatively low and the fluctuation in the difference plots shows a reasonable fit between the observed and the calculated plot.

Effect of Cu2+ substitution on the structural, optical and magnetic behaviour ofchemically derived manganese ferrite nanoparticles

NASA Astrophysics Data System (ADS)

Vasuki, G.; Balu, T.

2018-06-01

Mixed spinel copper manganese ferrite (CuXMn1‑XFe2O4, X = 0, 0.25, 0.5, 0.75, 1) nanoparticles were synthesized by chemical co-precipitation technique. From the powder x-ray diffraction analysis the lattice constant, volume of unit cell, x-ray density, hopping lengths, crystallite size, surface area, dislocation density and microstrain were calculated. The substitution of Cu2+ ions shows a considerable reduction in the crystallite size of manganese ferrite from 34 nm to 22 nm. Further a linear fit of Williamson-Hall plot has been drawn to determine the microstrain and crystallite size. The crystallite size and morphology were further observed through high resolution transmission electron microscope and scanning electron microscope. The diffraction rings observed from selected area electron diffraction pattern exhibits the crystalline nature of all the samples. The energy dispersive x-ray analysis shows the composition of all the elements incorporated in the synthesized nanomaterials. FTIR studies reveal the absorption peaks that correspond to the metal-oxygen vibrations in the tetrahedral and octahedral sites. From the UV–vis absorption spectra the band gap energy, refractive index and optical dielectric constant were determined. Magnetic studies carried out using vibrating sample magnetometer shows interesting behaviour in the variation of magnetisation and coercivity. Peculiar magnetic behaviour is observed when Cu2+ ions are substituted in manganese ferrites. All the synthesized materials have very low value of squareness ratio which attributes to the superparamagnetic behaviour.

Comments on the paper "Bragg's law diffraction simulations for electron backscatter diffraction analysis" by Josh Kacher, Colin Landon, Brent L. Adams & David Fullwood.

PubMed

Maurice, Claire; Fortunier, Roland; Driver, Julian; Day, Austin; Mingard, Ken; Meaden, Graham

2010-06-01

This comment on the paper "Bragg's Law diffraction simulations for electron backscatter diffraction analysis" by Kacher et al. explains the limitations in determining elastic strains using synthetic EBSD patterns. Of particular importance are those due to the accuracy of determination of the EBSD geometry projection parameters. Additional references and supporting information are provided. Copyright 2010 Elsevier B.V. All rights reserved.

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

Rauf, Nurlaela, E-mail: n-rauf@fmipa.unhas.ac.id; Tahir, Dahlang; Arbiansyah, Muhammad

Structural analysis has been performed on bioceramic materials for denture application by using X-ray diffraction (XRD), X-ray fluorescence (XRF), and Scanning Electron Microscopy (SEM). XRF is using for analysis chemical composition of raw materials. XRF shows the ratio 1 : 1 : 1 : 1 between feldspar, quartz, kaolin and eggshell, respectively, resulting composition CaO content of 56.78 %, which is similar with natural tooth. Sample preparation was carried out on temperature of 800 °C, 900 °C and 1000 °C. X-ray diffraction result showed that the structure is crystalline with trigonal crystal system for SiO{sub 2} (a=b=4.9134 Å and c=5.4051more » Å) and CaH{sub 2}O{sub 2} (a=b=3.5925 Å and c=4.9082 Å). Based on the Scherrer’s equation showed the crystallite size of the highest peak (SiO{sub 2}) increase with increasing the temperature preparation. The highest hardness value (87 kg/mm{sup 2}) and match with the standards of dentin hardness. The surface structure was observed by using SEM also discussed.« less

The classification of secondary colorectal liver cancer in human biopsy samples using angular dispersive x-ray diffraction and multivariate analysis

NASA Astrophysics Data System (ADS)

Theodorakou, Chrysoula; Farquharson, Michael J.

2009-08-01

The motivation behind this study is to assess whether angular dispersive x-ray diffraction (ADXRD) data, processed using multivariate analysis techniques, can be used for classifying secondary colorectal liver cancer tissue and normal surrounding liver tissue in human liver biopsy samples. The ADXRD profiles from a total of 60 samples of normal liver tissue and colorectal liver metastases were measured using a synchrotron radiation source. The data were analysed for 56 samples using nonlinear peak-fitting software. Four peaks were fitted to all of the ADXRD profiles, and the amplitude, area, amplitude and area ratios for three of the four peaks were calculated and used for the statistical and multivariate analysis. The statistical analysis showed that there are significant differences between all the peak-fitting parameters and ratios between the normal and the diseased tissue groups. The technique of soft independent modelling of class analogy (SIMCA) was used to classify normal liver tissue and colorectal liver metastases resulting in 67% of the normal tissue samples and 60% of the secondary colorectal liver tissue samples being classified correctly. This study has shown that the ADXRD data of normal and secondary colorectal liver cancer are statistically different and x-ray diffraction data analysed using multivariate analysis have the potential to be used as a method of tissue classification.

A novel conformation of gel grown biologically active cadmium nicotinate

NASA Astrophysics Data System (ADS)

Nair, Lekshmi P.; Bijini, B. R.; Divya, R.; Nair, Prabitha B.; Eapen, S. M.; Dileep Kumar, B. S.; Nishanth Kumar, S.; Nair, C. M. K.; Deepa, M.; Rajendra Babu, K.

2017-11-01

The elimination of toxic heavy metals by the formation of stable co-ordination compounds with biologically active ligands is applicable in drug designing. A new crystalline complex of cadmium with nicotinic acid is grown at ambient temperature using the single gel diffusion method in which the crystal structure is different from those already reported. Single crystal x-ray diffraction reveals the identity of crystal structure belonging to monoclinic system, P21/c space group with cell dimensions a = 17.220 (2) Å, b = 10.2480 (2) Å, c = 7.229(9) Å, β = 91.829(4)°. Powder x-ray diffraction analysis confirmed the crystallinity of the sample. The unidentate mode of co-ordination between the metal atom and the carboxylate group is supported by the Fourier Transform Infra Red spectral data. Thermal analysis ensures the thermal stability of the complex. Kinetic and thermodynamic parameters are also calculated. The stoichiometry of the complex is confirmed by the elemental analysis. The UV-visible spectral analysis shows the wide transparency window of the complex in the visible region. The band gap of the complex is found to be 3.92 eV. The complex shows excellent antibacterial and antifungal activity.

Temperature dependence of helium-implantation-induced lattice swelling in polycrystalline tungsten: X-ray micro-diffraction and Eigenstrain modelling

DOE PAGES

de Broglie, I.; Beck, C. E.; Liu, W.; ...

2015-05-30

Using synchrotron X-ray micro-diffraction and Eigenstrain analysis the distribution of lattice swelling near grain boundaries in helium-implanted polycrystalline tungsten is quantified. Samples heat-treated at up to 1473 K after implantation show less uniform lattice swelling that varies significantly from grain to grain compared to as-implanted samples. An increase in lattice swelling is found in the vicinity of some grain boundaries, even at depths beyond the implanted layer. As a result, these findings are discussed in terms of the evolution of helium-ion-implantation-induced defects.

Temperature dependence of helium-implantation-induced lattice swelling in polycrystalline tungsten: X-ray micro-diffraction and Eigenstrain modelling

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

de Broglie, I.; Beck, C. E.; Liu, W.

Using synchrotron X-ray micro-diffraction and Eigenstrain analysis the distribution of lattice swelling near grain boundaries in helium-implanted polycrystalline tungsten is quantified. Samples heat-treated at up to 1473 K after implantation show less uniform lattice swelling that varies significantly from grain to grain compared to as-implanted samples. An increase in lattice swelling is found in the vicinity of some grain boundaries, even at depths beyond the implanted layer. As a result, these findings are discussed in terms of the evolution of helium-ion-implantation-induced defects.

High data density temperature measurement for quasi steady-state flows

NASA Technical Reports Server (NTRS)

Mercer, Carolyn R.; Rashidnia, Nasser; Creath, Katherine

1995-01-01

A new optical instrument, the liquid crystal point diffraction interferometer (LCPDI), is used to measure the temperature distribution across a heated chamber filled with silicone oil. Data taken using the LCPDI are compared to equivalent measurements made with a traversing thermocouple and the two data sets show excellent agreement This instrument maintains the compact, robust design of Linnik's point diffraction interferometer and adds to it phase stepping capability for quantitative interferogram analysis. The result is a compact, simple to align, environmentally insensitive interferometer capable of accurately measuring optical wavefronts with very high data density and with automated data reduction.

High Data Density Temperature Measurement for Quasi Steady-State Flows

NASA Technical Reports Server (NTRS)

Mercer, C. R.; Rashidnia, N.; Creath, K.

1996-01-01

A new optical instrument, the liquid crystal point diffraction interferometer (LCPDI), is used to measure the temperature distribution across a heated chamber filled with silicone oil. Data taken using the LCPDI are compared to equivalent measurements made with a traversing thermo-couple and the two data sets show excellent agreement. This instrument maintains the compact, robust design of Linniks point diffraction interferometer and adds to it phase stepping capability for quantitative interferogram analysis. The result is a compact, simple to align, environmentally insensitive interferometer capable of accurately measuring optical wave-fronts with very high data density and with automated data reduction.

Effect of the Chemical State of the Surface on the Relaxation of the Surface Shell Atoms in SiC and GaN Nanocrystals

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H. P.; Janik, J. F.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The effect of the chemical state of the surface of nanoparticles on the relaxation in the near-surface layer was examined using the concept of the apparent lattice parameter (alp) determined for different diffraction vectors Q. The apparent lattice parameter is a lattice parameter determined either from an individual Bragg reflection, or from a selected region of the diffraction pattern. At low diffraction vectors the Bragg peak positions are affected mainly by the structure of the near-surface layer, while at high Q-values only the interior of the nano-grain contributes to the diffraction pattern. Following the measurements on raw (as prepared) powders we investigated powders cleaned by annealing at 400C under vacuum, and the same powders wetted with water. Theoretical alp-Q plots showed that the structure of the surface layer depends on the sample treatment. Semi-quantitative analysis based on the comparison of the experimental and theoretical alp-Q plots was performed. Theoretical alp-Q relations were obtained from the diffraction patterns calculated for models of nanocrystals with a strained surface layer using the Debye functions.

Micrometer-scale particle sizing by laser diffraction: critical impact of the imaginary component of refractive index.

PubMed

Beekman, Alice; Shan, Daxian; Ali, Alana; Dai, Weiguo; Ward-Smith, Stephen; Goldenberg, Merrill

2005-04-01

This study evaluated the effect of the imaginary component of the refractive index on laser diffraction particle size data for pharmaceutical samples. Excipient particles 1-5 microm in diameter (irregular morphology) were measured by laser diffraction. Optical parameters were obtained and verified based on comparison of calculated vs. actual particle volume fraction. Inappropriate imaginary components of the refractive index can lead to inaccurate results, including false peaks in the size distribution. For laser diffraction measurements, obtaining appropriate or "effective" imaginary components of the refractive index was not always straightforward. When the recommended criteria such as the concentration match and the fit of the scattering data gave similar results for very different calculated size distributions, a supplemental technique, microscopy with image analysis, was used to decide between the alternatives. Use of effective optical parameters produced a good match between laser diffraction data and microscopy/image analysis data. The imaginary component of the refractive index can have a major impact on particle size results calculated from laser diffraction data. When performed properly, laser diffraction and microscopy with image analysis can yield comparable results.

Stabilization of Quinapril by Incorporating Hydrogen Bonding Interactions

PubMed Central

Roy, B. N.; Singh, G. P.; Godbole, H. M.; Nehate, S. P.

2009-01-01

In the present study stability of various known solvates of quinapril hydrochloride has been compared with nitromethane solvate. Nitromethane solvate was found to be more stable compared to other known solvates. Single crystal X-ray diffraction analysis of quinapril nitromethane solvate shows intermolecular hydrogen bonding between quinapril molecule and nitromethane. Stabilization of quinapril by forming strong hydrogen bonding network as in case of co-crystals was further studied by forming co-crystal with tris(hydroxymethyl)amino methane. Quinapril free base forms a stable salt with tris(hydroxymethyl)amino methane not reported earlier. Quinapril tris(hydroxymethyl)amino methane salt found to be stable even at 80° for 72 h i.e. hardly any formation of diketopiperazine and diacid impurity. As expected single crystal X-ray diffraction analysis reveals tris(hydroxymethyl)amino methane salt of quinapril shows complex hydrogen bonding network between the two entities along with ionic bond. The properties of this stable salt - stable in solid as well as solution phase, might lead to an alternate highly stable formulation. PMID:20502545

Experimental assessment and analysis of super-resolution in fluorescence microscopy based on multiple-point spread function fitting of spectrally demultiplexed images

NASA Astrophysics Data System (ADS)

Nishimura, Takahiro; Kimura, Hitoshi; Ogura, Yusuke; Tanida, Jun

2018-06-01

This paper presents an experimental assessment and analysis of super-resolution microscopy based on multiple-point spread function fitting of spectrally demultiplexed images using a designed DNA structure as a test target. For the purpose, a DNA structure was designed to have binding sites at a certain interval that is smaller than the diffraction limit. The structure was labeled with several types of quantum dots (QDs) to acquire their spatial information as spectrally encoded images. The obtained images are analyzed with a point spread function multifitting algorithm to determine the QD locations that indicate the binding site positions. The experimental results show that the labeled locations can be observed beyond the diffraction-limited resolution using three-colored fluorescence images that were obtained with a confocal fluorescence microscope. Numerical simulations show that labeling with eight types of QDs enables the positions aligned at 27.2-nm pitches on the DNA structure to be resolved with high accuracy.

Cis-pent-2-ene. Electron diffraction, vibrational analysis and molecular mechanics

NASA Astrophysics Data System (ADS)

Ter Brake, J. H. M.

1984-08-01

The molecular structure of cis-pent-2-ene has been investigated by using electron diffraction, vibrational analysis and molecular mechanics. It is possible to fit a model, describing cis-pent-2-ene as a semi-rigid molecule with one conformer only, to the electron diffraction data. However, molecular mechanics, ab initio self-consistent field molecular orbital calculations and microwave spectroscopy show that cis-pent-2-ene is not a semi-rigid molecule. The large-amplitude motion is described, using all pseudo-conformers at 10° intervals around the circle of rotation. The resulting rα structure is: r[CC] = 149.0(1), r[CC] = 133.8(2), r[CC] = 156.1(2), r[CH] = 109.2(2), r[CH] = 105.8(5) pm, ∠[CCC] = 127.4(2), ∠[CCC] = 112.4(4), ∠[CCH] = 124(2), ∠[CCH] = 114.2(3)° (standard deviations given in parentheses refer to the last significant digit).

Low Temperature Magnetic Ordering of the Magnetic Ionic Plastic Crystal, Choline[FeCl4

NASA Astrophysics Data System (ADS)

de Pedro, I.; García-Saiz, A.; Andreica, D.; Fernández Barquín, L.; Fernández-Díaz, M. T.; Blanco, J. A.; Amato, A.; Rodríguez Fernández, J.

2015-11-01

We report on the nature of the low temperature magnetic ordering of a magnetic ionic plastic crystal, Choline[FeCl4]. This investigation was carried out using heat capacity measurements, neutron diffraction experiments and muon spin relaxation (μSR) spectroscopy. The calorimetric measurements show the onset of an unusual magnetic ordering below 4 K with a possible second magnetic phase transition below 2 K. Low temperature neutron diffraction data reveal a three dimensional antiferromagnetic ordering at 2 K compatible with the previous magnetometry results. The analysis of μSR spectra indicates a magnetic phase transition below 2.2 K. At 1.6 K, the analysis of the shape of the μSR spectra suggests the existence of an additional magnetic phase with features of a possible incommensurate magnetic structure.

Structural and optical characterization of bismuth sulphide nanorods

NASA Astrophysics Data System (ADS)

Shah, N. M.; Poria, K. C.

2017-05-01

In this work Bismuth sulfide (Bi2S3) nanorods with a high order of crystallinity is synthesized via hydrothermal method from aqueous solution of Bismuth Nitrate Pentahydrate and elemental Sulphur using Triethanolamine (TEA) as capping agent. The microstructures of Bi2S3 nanorods were investigated by X-ray diffraction (XRD) analysis. The positions and relative intensities of all the peaks in XRD pattern are in good agreement with those of the orthorhombic crystal structure of Bi2S3. TEM images shows that synthesized Bi2S3 has morphology of nanorods while selected area electron diffraction pattern indicates single crystalline nature. The analysis of diffuse reflectance (DR) spectrum of as synthesized Bi2S3 using Kubelka - Munk theory suggests direct energy band gap of 1.5 eV.

Migration velocity analysis using residual diffraction moveout: a real-data example

NASA Astrophysics Data System (ADS)

Gonzalez, Jaime A. C.; de Figueiredo, José J. S.; Coimbra, Tiago A.; Schleicher, Jörg; Novais, Amélia

2016-08-01

Unfocused seismic diffraction events carry direct information about errors in the migration-velocity model. The residual-diffraction-moveout (RDM) migration-velocity-analysis (MVA) method is a recent technique that extracts this information by means of adjusting ellipses or hyperbolas to uncollapsed migrated diffractions. In this paper, we apply this method, which has been tested so far only on synthetic data, to a real data set from the Viking Graben. After application of a plane-wave-destruction (PWD) filter to attenuate the reflected energy, the diffractions in the real data become interpretable and can be used for the RDM method. Our analysis demonstrates that the reflections need not be completely removed for this purpose. Beyond the need to identify and select diffraction events in post-stack migrated sections in the depth domain, the method has a very low computational cost and processing time. To reach an acceptable velocity model of comparable quality as one obtained with common-midpoint (CMP) processing, only two iterations were necessary.

Microporous Cd(II) metal-organic framework as fluorescent sensor for nitroaromatic explosives at the sub-ppm level

NASA Astrophysics Data System (ADS)

Wang, Xing-Po; Han, Lu-Lu; Wang, Zhi; Guo, Ling-Yu; Sun, Di

2016-03-01

A novel Cd(II) metal-organic framework (MOF) based on a rigid biphenyltetracarboxylic acid, [Cd4(bptc)2(DMA)4(H2O)2·4DMA] (1) was successfully synthesized under the solvothermal condition and characterized by single-crystal X-ray diffraction and further consolidated by elemental analyses, powder X-ray diffraction (PXRD), infrared spectra (IR) and luminescent measurements. Single crystal X-ray diffraction analysis reveals that compound 1 is 4-connected PtS (Point symbol: {42·84}) network based on [Cd2(COO)4] secondary building units (SBUs). Its inherent porous and emissive characteristics make them to be a suitable fluorescent probe to sense small solvents and nitroaromatic explosives. Compound 1 shows obviously solvent-dependent emissive behaviors, especially for acetone with very high fluorescence quenching effect. Moreover, compound 1 displays excellent sensing of nitroaromatic explosives at sub-ppm level, giving a detection limit of 0.43 ppm and 0.37 ppm for nitrobenzene (NB) and p-nitrotoluene (PNT), respectively. This shows this Cd(II) MOF can be used as fluorescence probe for the detection of nitroaromatic explosives.

Coherent diffraction imaging analysis of shape-controlled nanoparticles with focused hard X-ray free-electron laser pulses.

PubMed

Takahashi, Yukio; Suzuki, Akihiro; Zettsu, Nobuyuki; Oroguchi, Tomotaka; Takayama, Yuki; Sekiguchi, Yuki; Kobayashi, Amane; Yamamoto, Masaki; Nakasako, Masayoshi

2013-01-01

We report the first demonstration of the coherent diffraction imaging analysis of nanoparticles using focused hard X-ray free-electron laser pulses, allowing us to analyze the size distribution of particles as well as the electron density projection of individual particles. We measured 1000 single-shot coherent X-ray diffraction patterns of shape-controlled Ag nanocubes and Au/Ag nanoboxes and estimated the edge length from the speckle size of the coherent diffraction patterns. We then reconstructed the two-dimensional electron density projection with sub-10 nm resolution from selected coherent diffraction patterns. This method enables the simultaneous analysis of the size distribution of synthesized nanoparticles and the structures of particles at nanoscale resolution to address correlations between individual structures of components and the statistical properties in heterogeneous systems such as nanoparticles and cells.

The crystal structure of paramagnetic copper(II) oxalate (CuC₂O₄): formation and thermal decomposition of randomly stacked anisotropic nano-sized crystallites.

PubMed

Christensen, Axel Nørlund; Lebech, Bente; Andersen, Niels Hessel; Grivel, Jean-Claude

2014-11-28

Synthetic copper(II) oxalate, CuC2O4, was obtained in a precipitation reaction between a copper(II) solution and an aqueous solution of oxalic acid. The product was identified from its conventional X-ray powder patterns which match that of the copper mineral Moolooite reported to have the composition CuC2O4·0.44H2O. Time resolved in situ investigations of the thermal decomposition of copper(II) oxalate using synchrotron X-ray powder diffraction showed that in air the compound converts to Cu2O at 215 °C and oxidizes to CuO at 345 °C. Thermo gravimetric analysis performed in an inert Ar-gas reveals that the material contains no crystal water and reduces to pure Cu at 295 °C. Magnetic susceptibility measurements in the temperature range from 2 K to 300 K show intriguing paramagnetic behaviour with no sign of magnetic order down to 2 K. A crystal structure investigation is made based on powder diffraction data using one neutron diffraction pattern obtained at 5 K (λ = 1.5949(1) Å) combined with one conventional and two synchrotron X-ray diffraction patterns obtained at ambient temperature using λ = 1.54056, 1.0981 and λ = 0.50483(1) Å, respectively. Based on the X-ray synchrotron data the resulting crystal structure is described in the monoclinic space group P2₁/c (#14) in the P12₁/n1 setting with unit cell parameters a = 5.9598(1) Å, b = 5.6089(1) Å, c = 5.1138 (1) Å, β = 115.320(1)°. The composition is CuC2O4 with atomic coordinates determined by FullProf refinement of the neutron diffraction data. The crystal structure consists of a random stacking of CuC2O4 micro-crystallites where half the Cu-atoms are placed at (2a) and the other half at (2b) positions with the corresponding oxalate molecules centred around the corresponding (2b) and (2a) site positions, respectively. The diffraction patterns obtained for both kinds of radiation show considerable broadening of several Bragg peaks caused by highly anisotropic microstructural size and strain effects. In contrast to the water reported to be present in Moolooite, neither thermogravimetric nor the in situ thermal decomposition investigations and crystal structure analysis of the neutron diffraction data revealed any trace of water. An appendix contains details about the profile parameters for the diffractometers used at the European Synchrotron Radiation Facility and the Institute Max von Laue-Paul Langevin.

Quantitative analysis of crystalline pharmaceuticals in tablets by pattern-fitting procedure using X-ray diffraction pattern.

PubMed

Takehira, Rieko; Momose, Yasunori; Yamamura, Shigeo

2010-10-15

A pattern-fitting procedure using an X-ray diffraction pattern was applied to the quantitative analysis of binary system of crystalline pharmaceuticals in tablets. Orthorhombic crystals of isoniazid (INH) and mannitol (MAN) were used for the analysis. Tablets were prepared under various compression pressures using a direct compression method with various compositions of INH and MAN. Assuming that X-ray diffraction pattern of INH-MAN system consists of diffraction intensities from respective crystals, observed diffraction intensities were fitted to analytic expression based on X-ray diffraction theory and separated into two intensities from INH and MAN crystals by a nonlinear least-squares procedure. After separation, the contents of INH were determined by using the optimized normalization constants for INH and MAN. The correction parameter including all the factors that are beyond experimental control was required for quantitative analysis without calibration curve. The pattern-fitting procedure made it possible to determine crystalline phases in the range of 10-90% (w/w) of the INH contents. Further, certain characteristics of the crystals in the tablets, such as the preferred orientation, size of crystallite, and lattice disorder were determined simultaneously. This method can be adopted to analyze compounds whose crystal structures are known. It is a potentially powerful tool for the quantitative phase analysis and characterization of crystals in tablets and powders using X-ray diffraction patterns. Copyright 2010 Elsevier B.V. All rights reserved.

Monitoring of CoS 2 reactions using high-temperature XRD coupled with gas chromatography (GC)

DOE PAGES

Rodriguez, Mark A.; Coker, Eric Nicholas; Griego, James J. M.; ...

2016-04-18

High-temperature X-ray diffraction with concurrent gas chromatography (GC) was used to study cobalt disulfide cathode pellets disassembled from thermal batteries. When CoS 2 cathode materials were analyzed in an air environment, oxidation of the K(Br, Cl) salt phase in the cathode led to the formation of K 2SO 4 that subsequently reacted with the pyrite-type CoS 2 phase leading to cathode decomposition between ~260 and 450 °C. Here, independent thermal analysis experiments, i.e. simultaneous thermogravimetric analysis/differential scanning calorimetry/mass spectrometry (MS), augmented the diffraction results and support the overall picture of CoS 2 decomposition. Both gas analysis measurements (i.e. GC andmore » MS) from the independent experiments confirmed the formation of SO 2 off-gas species during breakdown of the CoS 2. In contrast, characterization of the same cathode material under inert conditions showed the presence of CoS 2 throughout the entire temperature range of analysis.« less

Fatigue characteristics of SAE52100 steel via ultrasonic nanocrystal surface modification technology.

PubMed

Pyun, Young Sik; Suh, Chang Min; Yamaguchi, Tokutaro; Im, Jong Soon; Kim, Jun Hyong; Amanov, Auezhan; Park, Jeong Hyeon

2012-07-01

Ultrasonic nanocrystal surface modification (UNSM) technology is a novel surface modification technology that can improve the mechanical and tribological properties of interacting surfaces in relative motion. UNSM treatment was utilized to improve the wear resistance fatigue strength of slim bearing rings made of SAE52100 bearing steel without damaging the raceway surfaces. In this study, wear and fatigue results that were subjected to different impact loads of the UNSM treatment were investigated and compared with those of the untreated specimen. The microhardness of the UNSM-treated specimens increased by about 20%, higher than that of the untreated specimens. The X-ray diffraction analysis showed that a compressive residual stress of more than 1,000 MPa was induced after the UNSM treatment. Also, electron backscatter diffraction analysis was used to study the surface structure and nanograin refinement. The results showed that the rolling contact fatigue life and the rotary bending fatigue strength of the UNSM-treated specimens increased by about 80% and 31%, respectively, compared to those of the untreated specimen. These results might be attributed to the increased microhardness, the induced compressive residual stress, and the nanocrystal structure modification after the UNSM treatment. In addition, the fracture surface analysis showed that the fish eye crack initiation phenomenon was observed after the UNSM treatment.

[Meta-analysis of clinical randomized controlled trials comparing refractive with diffractive multifocal intraocular lenses in cataract surgery].

PubMed

Shao, Dewang; He, Shouzhi

2014-02-01

To systematic review the effectiveness of refractive multifocal intraocular lens (MIOL) versus diffractive MIOL in the treatment of cataract. Randomized controlled trials comparing refractive MIOL with diffractive MIOL were identified by searching PubMed (1966 to May, 2013), EMbase (1980 to May, 2013), Medline (1966 to May, 2013), and The Cochrane Library (Issue 1, 2013). We also hand-searched related journals. All the searches were restricted in English or Chinese. Methodological quality of randomized controlled trials (RCT) was evaluated by simple evaluate method that recommended by the Cochrane Collaboration. Data extracted by two reviewers with designed extraction form. RevMan software (release 5.2) was used for data management and analysis. A total of 11 trials (1460 eyes) were included for systematic review. Subgroup analyses were used according to different model comparison of MIOL. The results showed a significant difference in the mean of the uncorrected distance visual acuity (UCDVA) and the uncorrected intermediate visual acuity (UCIVA) in the refractive MIOL group with WMD -0.04, 95%CI -0.06 to -0.03 (P < 0.01) and WMD -0.05, 95%CI -0.09 to -0.02 (P = 0.001). It showed a significantly difference in the mean of the uncorrected near visual acuity (UCNVA), complete spectacle independent rate, halo rate and glare rate in the diffractive MIOL group with WMD 0.11, 95%CI 0.08 to 0.15 (P < 0.01), WMD 2.98, 95%CI 2.17 to 4.09 (P < 0.01), WMD 1.52, 95%CI 1.14 to 2.04 (P = 0.004) and WMD 1.27, 95%CI 1.07 to 1.50 (P = 0.005). There was no significant difference between the two groups in the mean of the best corrected distance visual acuity (BCDVA), the best distance corrected intermediate visual acuity (BDCIVA), the best distance corrected near visual acuity (BDCNVA) and the best corrected near visual acuity (BCNVA) with WMD -0.01, 95%CI -0.03 to 0.01 (P = 0.45), WMD -0.06, 95%CI -0.15 to 0.03 (P = 0.18), WMD 0.08, 95%CI -0.01 to 0.17 (P = 0.09) and WMD -0.02, 95%CI -0.26 to 0.23 (P = 0.88). Patients implanted with refractive MIOL show better uncorrected distance and intermediate visual acuity; patients implanted with diffractive MIOL show better uncorrected near visual acuity with less likely to appear light halo, glare and other visual adverse reactions. As for spectacles correction cases, patients implanted with diffractive or refractive MIOL have considerable performances in the far, middle, near visual acuity.

Mild Hydroprocessing with Dispersed Catalyst of Highly Asphaltenic Pitch

NASA Astrophysics Data System (ADS)

Isquierdo, Fernanda

Asphaltene are known to have diverse negative impacts on heavy oil extraction and hydroprocessing. This research then, explores the optimal conditions to convert asphaltenes into lighter material using mild conditions of pressure and temperature, and investigates changes in asphaltene structure during hydroprocessing. Feedstock and products were characterized by Simulated Distillation, Microdeasphalting, Sulfur content, X-ray diffraction, X-ray photoelectron spectroscopy, and Nuclear magnetic resonance spectroscopy. Solid catalysts were analyzed by Themogravimetric analysis, X-ray diffraction, and Dynamic light scattering. Based on the results obtained from X-ray diffraction and Nuclear magnetic resonance spectroscopy analysis a mechanism for the asphaltene hydroprocessing at mild conditions is proposed in which the alky peripheric portion from the original asphaltenes is partially removed during the reaction. The consequence of that process being an increase in the stacking of the aromatics sheets in the remaining asphaltenes. Also, this study investigates different for ultradispersed catalyst compositions, where CoWS, CoMoS, NiWS, FeWS, NiMo/NaHFeSi 2O6 and NaHFeSi2O6 showed a high asphaltene conversion as determined by asphaltene microdeasphalting, FeMoS and NaHFeSi 2O6 presented a high Vacuum Residue as determined by distillation (SIMDIST) analysis conversion, and in terms of sulfur removal CoMoS gave the higher conversion. In addition, all the catalyst tested showed a coke production lower than 1%. Finally, a kinetic study for the pitch hydroprocessing using CoMoS as catalysts gave a global activation energy of 97.3 kJ/mol.

Digital simulation of scalar optical diffraction: revisiting chirp function sampling criteria and consequences.

PubMed

Voelz, David G; Roggemann, Michael C

2009-11-10

Accurate simulation of scalar optical diffraction requires consideration of the sampling requirement for the phase chirp function that appears in the Fresnel diffraction expression. We describe three sampling regimes for FFT-based propagation approaches: ideally sampled, oversampled, and undersampled. Ideal sampling, where the chirp and its FFT both have values that match analytic chirp expressions, usually provides the most accurate results but can be difficult to realize in practical simulations. Under- or oversampling leads to a reduction in the available source plane support size, the available source bandwidth, or the available observation support size, depending on the approach and simulation scenario. We discuss three Fresnel propagation approaches: the impulse response/transfer function (angular spectrum) method, the single FFT (direct) method, and the two-step method. With illustrations and simulation examples we show the form of the sampled chirp functions and their discrete transforms, common relationships between the three methods under ideal sampling conditions, and define conditions and consequences to be considered when using nonideal sampling. The analysis is extended to describe the sampling limitations for the more exact Rayleigh-Sommerfeld diffraction solution.

Fourier optics analysis of grating sensors with tilt errors.

PubMed

Ferhanoglu, Onur; Toy, M Fatih; Urey, Hakan

2011-06-15

Dynamic diffraction gratings can be microfabricated with precision and offer extremely sensitive displacement measurements and light intensity modulation. The effect of pure translation of the moving part of the grating on diffracted order intensities is well known. This study focuses on the parameters that limit the intensity and the contrast of the interference. The effects of grating duty cycle, mirror reflectivities, sensor tilt and detector size are investigated using Fourier optics theory and Gaussian beam optics. Analytical findings reveal that fringe visibility becomes <0.3 when the optical path variation exceeds half the wavelength within the grating interferometer. The fringe visibility can be compensated by monitoring the interfering portion of the diffracted order light only through detector size reduction in the expense of optical power. Experiments were conducted with a grating interferometer that resulted in an eightfold increase in fringe visibility with reduced detector size, which is in agreement with theory. Findings show that diffraction grating readout principle is not limited to translating sensors but also can be used for sensors with tilt or other deflection modes.

Diffractive hard photoproduction at HERA and evidence for the gluon content of the pomeron

NASA Astrophysics Data System (ADS)

Derrick, M.; Krakauer, D.; Magill, S.; Mikunas, D.; Musgrave, B.; Repond, J.; Stanek, R.; Talaga, R. L.; Zhang, H.; Ayad, R.; Bari, G.; Basile, M.; Bellagamba, L.; Boscherini, D.; Bruni, A.; Bruni, G.; Bruni, P.; Cara Romeo, G.; Castellini, G.; Chiarini, M.; Cifarelli, L.; Cindolo, F.; Contin, A.; Corradi, M.; Gialas, I.; Giusti, P.; Iacobucci, G.; Laurenti, G.; Levi, G.; Margotti, A.; Massam, T.; Nania, R.; Nemoz, C.; Palmonari, F.; Polini, A.; Sartorelli, G.; Timellini, R.; Zamora Garcia, Y.; Zichichi, A.; Bargende, A.; Crittenden, J.; Desch, K.; Diekmann, B.; Doeker, T.; Eckert, M.; Feld, L.; Frey, A.; Geerts, M.; Grothe, M.; Hartmann, H.; Heinloth, K.; Hilger, E.; Jakob, H.-P.; Katz, U. F.; Mari, S. M.; Mengel, S.; Mollen, J.; Paul, E.; Pfeiffer, M.; Rembser, Ch; Schramm, D.; Stamm, J.; Wedemeyer, R.; Campbell-Robson, S.; Cassidy, A.; Dyce, N.; Foster, B.; George, S.; Gilmore, R.; Heath, G. P.; Heath, H. F.; Llewellyn, T. J.; Morgado, C. J. S.; Norman, D. J. P.; O'Mara, J. A.; Tapper, R. J.; Wilson, S. S.; Yoshida, R.; Rau, R. R.; Arneodo, M.; Capua, M.; Garfagnini, A.; Iannotti, L.; Schioppa, M.; Susinno, G.; Bernstein, A.; Caldwell, A.; Cartiglia, N.; Parsons, J. A.; Ritz, S.; Sciulli, F.; Straub, P. B.; Wai, L.; Yang, S.; Zhu, Q.; Borzemski, P.; Chwastowski, J.; Eskreys, A.; Piotrzkowski, K.; Zachara, M.; Zawiejski, L.; Adamczyk, L.; Bednarek, B.; Jeleń, K.; Kisielewska, D.; Kowalski, T.; Rulikowska-Zarȩbska, E.; Suszycki, L.; Zajaç, J.; Kotański, A.; Przybycień, M.; Bauerdick, L. A. T.; Behrens, U.; Beier, H.; Bienlein, J. K.; Coldewey, C.; Deppe, O.; Desler, K.; Drews, G.; Flasiński, M.; Gilkinson, D. J.; Glasman, C.; Göttlicher, P.; Große-Knetter, J.; Gutjahr, B.; Haas, T.; Hain, W.; Hasell, D.; Heßling, H.; Iga, Y.; Johnson, K.; Joos, P.; Kasemann, M.; Klanner, R.; Koch, W.; Köpke, L.; Kötz, U.; Kowalski, H.; Labs, J.; Ladage, A.; Löhr, B.; Löwe, M.; Lüke, D.; Mainusch, J.; Mańczak, O.; Monteiro, T.; Ng, J. S. T.; Nickel, S.; Notz, D.; Ohrenberg, K.; Roco, M.; Rohde, M.; Roldán, J.; Schneekloth, U.; Schulz, W.; Selonke, F.; Stiliaris, E.; Surrow, B.; Voß, T.; Westphal, D.; Wolf, G.; Youngman, C.; Zeuner, W.; Zhou, J. F.; Grabosch, H. J.; Kharchilava, A.; Leich, A.; Mattingly, M. C. K.; Meyer, A.; Schlenstedt, S.; Wulff, N.; Barbagli, G.; Pelfer, P.; Anzivino, G.; Maccarrone, G.; De Pasquale, S.; Votano, L.; Bamberger, A.; Eisenhardt, S.; Freidhof, A.; Söldner-Rembold, S.; Schroeder, J.; Trefzger, T.; Brook, N. H.; Bussey, P. J.; Doyle, A. T.; Fleck, J. I.; Saxon, D. H.; Utley, M. L.; Wilson, A. S.; Dannemann, A.; Holm, U.; Horstmann, D.; Neumann, T.; Sinkus, R.; Wick, K.; Badura, E.; Burow, B. D.; Hagge, L.; Lohrmann, E.; Milewski, J.; Nakahata, M.; Pavel, N.; Poelz, G.; Schott, W.; Zetsche, F.; Bacon, T. C.; Bruemmer, N.; Butterworth, I.; Gallo, E.; Harris, V. L.; Hung, B. Y. H.; Long, K. R.; Miller, D. B.; Morawitz, P. P. O.; Prinias, A.; Sedgbeer, J. K.; Whitfield, A. F.; Mallik, U.; McCliment, E.; Wang, M. Z.; Wang, S. M.; Wu, J. T.; Cloth, P.; Filges, D.; An, S. H.; Hong, S. M.; Nam, S. W.; Park, S. K.; Suh, M. H.; Yon, S. H.; Imlay, R.; Kartik, S.; Kim, H.-J.; McNeil, R. R.; Metcalf, W.; Nadendla, V. K.; Barreiro, F.; Cases, G.; Fernandez, J. P.; Graciani, R.; Hernández, J. M.; Hervás, L.; Labarga, L.; Martinez, M.; del Peso, J.; Puga, J.; Terron, J.; de Trocóniz, J. F.; Smith, G. R.; Corriveau, F.; Hanna, D. S.; Hartmann, J.; Hung, L. W.; Lim, J. N.; Matthews, C. G.; Patel, P. M.; Sinclair, L. E.; Stairs, D. G.; St. Laurent, M.; Ullmann, R.; Zacek, G.; Bashkirov, V.; Dolgoshein, B. A.; Stifutkin, A.; Bashindzhagyan, G. L.; Ermolov, P. F.; Gladilin, L. K.; Golubkov, Yu. A.; Kobrin, V. D.; Korzhavina, I. A.; Kuzmin, V. A.; Lukina, O. Yu; Proskuryakov, A. S.; Savin, A. A.; Shcheglova, L. M.; Solomin, A. N.; Zotov, N. P.; Botje, M.; Chlebana, F.; Dake, A.; Engelen, J.; de Kamps, M.; Kooijman, P.; Kruse, A.; Tiecke, H.; Verkerke, W.; Vreeswijk, M.; Wiggers, L.; de Wolf, E.; van Woudenberg, R.; Acosta, D.; Bylsma, B.; Durkin, L. S.; Honscheid, K.; Li, C.; Ling, T. Y.; McLean, K. W.; Murray, W. N.; Park, I. H.; Romanowski, T. A.; Seidlein, R.; Bailey, D. S.; Byrne, A.; Cashmore, R. J.; Cooper-Sarkar, A. M.; Devenish, R. C. E.; Harnew, N.; Lancaster, M.; Lindemann, L.; McFall, J. D.; Nath, C.; Noyes, V. A.; Quadt, A.; Tickner, J. R.; Uijterwaal, H.; Walczak, R.; Waters, D. S.; Wilson, F. F.; Yip, T.; Abbiendi, G.; Bertolin, A.; Brugnera, R.; Carlin, R.; Dal Corso, F.; De Giorgi, M.; Dosselli, U.; Limentani, S.; Morandin, M.; Posocco, M.; Stanco, L.; Stroili, R.; Voci, C.; Bulmahn, J.; Butterworth, J. M.; Feild, R. G.; Oh, B. Y.; Whitmore, J. J.; D'Agostini, G.; Marini, G.; Nigro, A.; Tassi, E.; Hart, J. C.; McCubbin, N. A.; Prytz, K.; Shah, T. P.; Short, T. L.; Barberis, E.; Dubbs, T.; Heusch, C.; Van Hook, M.; Lockman, W.; Rahn, J. T.; Sadrozinski, H. F.-W.; Seiden, A.; Williams, D. C.; Biltzinger, J.; Seifert, R. J.; Schwarzer, O.; Walenta, A. H.; Zech, G.; Abramowicz, H.; Briskin, G.; Dagan, S.; Levy, A.; Hasegawa, T.; Hazumi, M.; Ishii, T.; Kuze, M.; Mine, S.; Nagasawa, Y.; Nakao, M.; Suzuki, I.; Tokushuku, K.; Yamada, S.; Yamazaki, Y.; Chiba, M.; Hamatsu, R.; Hirose, T.; Homma, K.; Kitamura, S.; Nakamitsu, Y.; Yamauchi, K.; Cirio, R.; Costa, M.; Ferrero, M. I.; Lamberti, L.; Maselli, S.; Peroni, C.; Sacchi, R.; Solano, A.; Staiano, A.; Dardo, M.; Bailey, D. C.; Bandyopadhyay, D.; Benard, F.; Brkic, M.; Crombie, M. B.; Gingrich, D. M.; Hartner, G. F.; Joo, K. K.; Levman, G. M.; Martin, J. F.; Orr, R. S.; Polenz, S.; Sampson, C. R.; Teuscher, R. J.; Catterall, C. D.; Jones, T. W.; Kaziewicz, P. B.; Lane, J. B.; Saunders, R. L.; Shulman, J.; Blankenship, K.; Lu, B.; Mo, L. W.; Bogusz, W.; Charchuła, K.; Ciborowski, J.; Gajewski, J.; Grzelak, G.; Kasprazak, M.; Krzyżanowski, M.; Muchorowski, K.; Nowak, R. J.; Pawlak, J. M.; Tymieniecka, T.; Wróblewski, A. K.; Zakrzewski, J. A.; Żarnecki, A. F.; Adamus, M.; Eisenberg, Y.; Karshon, U.; Revel, D.; Zer-Zion, D.; Ali, I.; Badgett, W. F.; Behrens, B.; Dasu, S.; Fordham, C.; Foudas, C.; Goussiou, A.; Loveless, R. J.; Reeder, D. D.; Silverstein, S.; Smith, W. H.; Vaiciulis, A.; Wodarczyk, M.; Tsurugai, T.; Bhadra, S.; Cardy, M. L.; Fagerstroem, C.-P.; Frisken, W. R.; Furutani, K. M.; Khakzad, M.; Schmidke, W. B.; ZEUS Collaboration

1995-02-01

Inclusive jet cross sections for events with a large rapidity gap with respect to the proton direction from the reaction ep → jet + X with quasi-real photons have been measured with the ZEUS detector. The cross sections refer to jets with transverse energies ETjet > 8 GeV. The data show the characteristics of a diffractive process mediated by pomeron exchange. Assuming that the events are due to the exchange of a pomeron with partonic structure, the quark and gluon content of the pomeron is probed at a scale ˜ ( ETjet) 2. A comparison of the measurements with model predictions based on QCD plus Regge phenomenology requires a contribution of partons with a hard momentum density in the pomeron. A combined analysis of the jet cross sections and recent ZEUS measurements of the diffractive structure function in deep inelastic scattering gives the first experimental evidence for the gluon content of the pomeron in diffractive hard scattering processes. The data indicate that between 30% and 80% of the momentum of the pomeron carried by partons is due to hard gluons.

Epitaxial growth of a mono-crystalline metastable AuIn layer at the Au/InP(001) interface

NASA Astrophysics Data System (ADS)

Renda, M.; Morita, K.

1990-01-01

Thermal annealing of a gold layer deposited on the InP(001)-p(2×4) surface has been studied in-situ by means of LEED, AES and RBS techniques and by post analysis of RBS-channeling and glancing incidence X-ray diffraction. A clean LEED pattern of p(2×2) spots was observed for the specimen annealed for 10 min at 300°C. The composition ratio of Au/In in the epitaxial compound layer was found to be 49/51 by RBS and several at% of P was also detected by post sputter-AES analysis. It was also found that the epitaxial layer shows a clear channeling dip for an incident ion beam which is aligned along the <001> axis of InP substrate. The glancing incidence X-ray diffraction analysis indicates diffraction peaks from the pseudo-orthorombic phase of AuIn. From these experimental results, it is concluded that the epitaxial Au-compound layer is a mono-crystalline metastable phase of AuIn, of which every three atomic rows of Au or In in the [110] direction would be situated on every four atomic rows in the [010] direction of the In(001) face of the InP crystal.

Quantitative analysis of crystalline pharmaceuticals in powders and tablets by a pattern-fitting procedure using X-ray powder diffraction data.

PubMed

Yamamura, S; Momose, Y

2001-01-16

A pattern-fitting procedure for quantitative analysis of crystalline pharmaceuticals in solid dosage forms using X-ray powder diffraction data is described. This method is based on a procedure for pattern-fitting in crystal structure refinement, and observed X-ray scattering intensities were fitted to analytical expressions including some fitting parameters, i.e. scale factor, peak positions, peak widths and degree of preferred orientation of the crystallites. All fitting parameters were optimized by the non-linear least-squares procedure. Then the weight fraction of each component was determined from the optimized scale factors. In the present study, well-crystallized binary systems, zinc oxide-zinc sulfide (ZnO-ZnS) and salicylic acid-benzoic acid (SA-BA), were used as the samples. In analysis of the ZnO-ZnS system, the weight fraction of ZnO or ZnS could be determined quantitatively in the range of 5-95% in the case of both powders and tablets. In analysis of the SA-BA systems, the weight fraction of SA or BA could be determined quantitatively in the range of 20-80% in the case of both powders and tablets. Quantitative analysis applying this pattern-fitting procedure showed better reproducibility than other X-ray methods based on the linear or integral intensities of particular diffraction peaks. Analysis using this pattern-fitting procedure also has the advantage that the preferred orientation of the crystallites in solid dosage forms can be also determined in the course of quantitative analysis.

Shapes of rotating superfluid helium nanodroplets

DOE PAGES

Bernando, Charles; Tanyag, Rico Mayro P.; Jones, Curtis; ...

2017-02-16

Rotating superfluid He droplets of approximately 1 μm in diameter were obtained in a free nozzle beam expansion of liquid He in vacuum and were studied by single-shot coherent diffractive imaging using an x-ray free electron laser. The formation of strongly deformed droplets is evidenced by large anisotropies and intensity anomalies (streaks) in the obtained diffraction images. The analysis of the images shows that in addition to previously described axially symmetric oblate shapes, some droplets exhibit prolate shapes. Forward modeling of the diffraction images indicates that the shapes of rotating superfluid droplets are very similar to their classical counterparts, givingmore » direct access to the droplet angular momenta and angular velocities. Here, the analyses of the radial intensity distribution and appearance statistics of the anisotropic images confirm the existence of oblate metastable superfluid droplets with large angular momenta beyond the classical bifurcation threshold.« less

Shapes of rotating superfluid helium nanodroplets

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

Bernando, Charles; Tanyag, Rico Mayro P.; Jones, Curtis

Rotating superfluid He droplets of approximately 1 μm in diameter were obtained in a free nozzle beam expansion of liquid He in vacuum and were studied by single-shot coherent diffractive imaging using an x-ray free electron laser. The formation of strongly deformed droplets is evidenced by large anisotropies and intensity anomalies (streaks) in the obtained diffraction images. The analysis of the images shows that in addition to previously described axially symmetric oblate shapes, some droplets exhibit prolate shapes. Forward modeling of the diffraction images indicates that the shapes of rotating superfluid droplets are very similar to their classical counterparts, givingmore » direct access to the droplet angular momenta and angular velocities. Here, the analyses of the radial intensity distribution and appearance statistics of the anisotropic images confirm the existence of oblate metastable superfluid droplets with large angular momenta beyond the classical bifurcation threshold.« less

Simulations of single-particle imaging of hydrated proteins with x-ray free-electron lasers

NASA Astrophysics Data System (ADS)

Fortmann-Grote, C.; Bielecki, J.; Jurek, Z.; Santra, R.; Ziaja-Motyka, B.; Mancuso, A. P.

2017-08-01

We employ start-to-end simulations to model coherent diffractive imaging of single biomolecules using x-ray free electron lasers. This technique is expected to yield new structural information about biologically relevant macromolecules thanks to the ability to study the isolated sample in its natural environment as opposed to crystallized or cryogenic samples. The effect of the solvent on the diffraction pattern and interpretability of the data is an open question. We present first results of calculations where the solvent is taken into account explicitly. They were performed with a molecular dynamics scheme for a sample consisting of a protein and a hydration layer of varying thickness. Through R-factor analysis of the simulated diffraction patterns from hydrated samples, we show that the scattering background from realistic hydration layers of up to 3 Å thickness presents no obstacle for the resolution of molecular structures at the sub-nm level.

Thin Films of Antimony-Tin Oxide as Counter-Electrodes for Proton Working Electrochromic Devices

DTIC Science & Technology

2002-01-01

diffraction and transmission electron microscopy (TEM). Electrochromic behavior is studied by means of cyclic voltamperometry coupled with ex situ optical... analysis , we noted that the Sn/Sb atomic ratio was relatively well preserved between target and grown films. Structural characterizations: Figure 1 shows the

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

Sanctis, Daniele de; Rêgo, Ana T.; Marçal, David

The sorbitol operon regulator from K. pneumoniae has been overexpressed in E. coli, purified and crystallized. Diffraction data were collected to 3.2 Å. The sorbitol operon regulator (SorC) regulates the metabolism of l-sorbose in Klebsiella pneumonia. SorC was overexpressed in Escherichia coli and purified, and crystals were obtained of a tetrameric form. A single crystal showed X-ray diffraction to 3.20 Å. The crystal belongs to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 91.6, b = 113.3, c = 184.1 Å. Analysis of the molecular-replacement solution indicates the presence of four SorC molecules in the asymmetric unit.

Diffraction enhance x-ray imaging for quantitative phase contrast studies

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

Agrawal, A. K.; Singh, B., E-mail: balwants@rrcat.gov.in; Kashyap, Y. S.

2016-05-23

Conventional X-ray imaging based on absorption contrast permits limited visibility of feature having small density and thickness variations. For imaging of weakly absorbing material or materials possessing similar densities, a novel phase contrast imaging techniques called diffraction enhanced imaging has been designed and developed at imaging beamline Indus-2 RRCAT Indore. The technique provides improved visibility of the interfaces and show high contrast in the image forsmall density or thickness gradients in the bulk. This paper presents basic principle, instrumentation and analysis methods for this technique. Initial results of quantitative phase retrieval carried out on various samples have also been presented.

Measurement system for diffraction efficiency of convex gratings

NASA Astrophysics Data System (ADS)

Liu, Peng; Chen, Xin-hua; Zhou, Jian-kang; Zhao, Zhi-cheng; Liu, Quan; Luo, Chao; Wang, Xiao-feng; Tang, Min-xue; Shen, Wei-min

2017-08-01

A measurement system for diffraction efficiency of convex gratings is designed. The measurement system mainly includes four components as a light source, a front system, a dispersing system that contains a convex grating, and a detector. Based on the definition and measuring principle of diffraction efficiency, the optical scheme of the measurement system is analyzed and the design result is given. Then, in order to validate the feasibility of the designed system, the measurement system is set up and the diffraction efficiency of a convex grating with the aperture of 35 mm, the curvature-radius of 72mm, the blazed angle of 6.4°, the grating period of 2.5μm and the working waveband of 400nm-900nm is tested. Based on GUM (Guide to the Expression of Uncertainty in Measurement), the uncertainties in the measuring results are evaluated. The measured diffraction efficiency data are compared to the theoretical ones, which are calculated based on the grating groove parameters got by an atomic force microscope and Rigorous Couple Wave Analysis, and the reliability of the measurement system is illustrated. Finally, the measurement performance of the system is analyzed and tested. The results show that, the testing accuracy, the testing stability and the testing repeatability are 2.5%, 0.085% and 3.5% , respectively.

Fungal Melanins Differ in Planar Stacking Distances

PubMed Central

Casadevall, Arturo; Nakouzi, Antonio; Crippa, Pier R.; Eisner, Melvin

2012-01-01

Melanins are notoriously difficult to study because they are amorphous, insoluble and often associated with other biological materials. Consequently, there is a dearth of structural techniques to study this enigmatic pigment. Current models of melanin structure envision the stacking of planar structures. X ray diffraction has historically been used to deduce stacking parameters. In this study we used X ray diffraction to analyze melanins derived from Cryptococcus neoformans, Aspergillus niger, Wangiella dermatitides and Coprinus comatus. Analysis of melanin in melanized C. neoformans encapsulated cells was precluded by the fortuitous finding that the capsular polysaccharide had a diffraction spectrum that was similar to that of isolated melanin. The capsular polysaccharide spectrum was dominated by a broad non-Bragg feature consistent with origin from a repeating structural motif that may arise from inter-molecular interactions and/or possibly gel organization. Hence, we isolated melanin from each fungal species and compared diffraction parameters. The results show that the inferred stacking distances of fungal melanins differ from that reported for synthetic melanin and neuromelanin, occupying intermediate position between these other melanins. These results suggest that all melanins have a fundamental diffracting unit composed of planar graphitic assemblies that can differ in stacking distance. The stacking peak appears to be a distinguishing universal feature of melanins that may be of use in characterizing these enigmatic pigments. PMID:22359541

Synthesis, structural characterization, DFT studies and in-vitro antidiabetic activity of new mixed ligand oxovanadium(IV) complex with tridentate Schiff base

NASA Astrophysics Data System (ADS)

Patel, R. N.; Singh, Yogendra Pratap

2018-02-01

The mixed ligand oxovanadium(IV) complex [VO(L1)(L2)] [L1 = N'-[(Z)-phenyl(pyridin-2-yl)methylidene]benzohydrazide and L2 = Benzohydrazide] has been synthesized in aerobic condition. The complex was characterized by elemental analysis spectroscopic (UV-vis, IR, epr) and electrochemical methods. X-ray diffraction pattern was also used to characterize this complex, which has a distorted octahedral structure. Single crystal diffraction analysis reveals that Csbnd H⋯π (aryl/metal chelate rings) interactions contribute to the stabilization of the crystal structure in given dimension. The room temperature magnetic susceptibility data shows paramagnetic nature of the complex. The complex was also tested for in-vitro antidiabetic activity. Moderate α-glucosidase inhibition is shown by this complex, which may be considered as α-glucosidase inhibitors.

Magneto-structural studies of sol-gel synthesized nanocrystalline manganese substituted nickel ferrites

NASA Astrophysics Data System (ADS)

Pandav, R. S.; Patil, R. P.; Chavan, S. S.; Mulla, I. S.; Hankare, P. P.

2016-11-01

Nanocrystalline NiFe2-xMnxO4 (2≥x≥0) ferrites were prepared by sol-gel method. X-ray diffraction patterns reveal that synthesized compounds are in single phase cubic spinel lattice for all the composition. The surface morphology of all the samples were studied by scanning electron microscopy. The particle size measured from transmission electron microscopy and X-ray diffraction patterns confirms the nanosized dimension of the as-prepared powder. The elemental analysis was carried out by energy dispersive X-ray analysis technique. Magnetic properties such as saturation magnetization, coercivity and remanence are studied as a function of increasing Mn concentration at room temperature. The saturation magnetization shows a decreasing trend with increase in Mn content. The substitution of manganese in the nickel ferrite affects the structural and magnetic properties of cubic spinels.

HiSPoD: a program for high-speed polychromatic X-ray diffraction experiments and data analysis on polycrystalline samples

DOE PAGES

Sun, Tao; Fezzaa, Kamel

2016-06-17

Here, a high-speed X-ray diffraction technique was recently developed at the 32-ID-B beamline of the Advanced Photon Source for studying highly dynamic, yet non-repeatable and irreversible, materials processes. In experiments, the microstructure evolution in a single material event is probed by recording a series of diffraction patterns with extremely short exposure time and high frame rate. Owing to the limited flux in a short pulse and the polychromatic nature of the incident X-rays, analysis of the diffraction data is challenging. Here, HiSPoD, a stand-alone Matlab-based software for analyzing the polychromatic X-ray diffraction data from polycrystalline samples, is described. With HiSPoD,more » researchers are able to perform diffraction peak indexing, extraction of one-dimensional intensity profiles by integrating a two-dimensional diffraction pattern, and, more importantly, quantitative numerical simulations to obtain precise sample structure information.« less

Investigation on the structural, magnetic and magnetocaloric properties of nanocrystalline Pr-deficient Pr1-xSrxMnO3-δ manganites

NASA Astrophysics Data System (ADS)

Arun, B.; Athira, M.; Akshay, V. R.; Sudakshina, B.; Mutta, Geeta R.; Vasundhara, M.

2018-02-01

We have investigated the structural, magnetic and magnetocaloric properties of nanocrystalline Pr-deficient Pr1-xSrxMnO3-δ Perovskite manganites. Rietveld refinement of the X-ray powder diffraction patterns confirms that all the studied compounds have crystallized into an orthorhombic structure with Pbnm space group. Transmission electron microscopy analysis reveals nanocrystalline compounds with crystallite size less than 50 nm. The selected area electron diffraction patterns reveal the highly crystalline nature of the compounds and energy dispersive X-ray spectroscopic analysis shows that the obtained compositions are nearly identical with the nominal one. The oxygen stoichiometry is estimated by iodometric titration method and stoichiometric compositions are confirmed by X-ray Fluorescence Spectrometry analysis. A large bifurcation is observed in the ZFC/FC curves and Arrott plots not show a linear relation but have a convex curvature nature. The temperature dependence of inverse magnetic susceptibility at higher temperature confirms the existence of ferromagnetic clusters. The experimental results reveal that the reduction of crystallite size to nano metric scale in Pr-deficient manganites adversely influences structural, magnetic and magnetocaloric properties as compared to its bulk counterparts reported earlier.

Magnetic behaviour of synthetic Co(2)SiO(4).

PubMed

Sazonov, Andrew; Meven, Martin; Hutanu, Vladimir; Heger, Gernot; Hansen, Thomas; Gukasov, Arsen

2009-12-01

Synthetic Co(2)SiO(4) crystallizes in the olivine structure (space group Pnma) with two crystallographically non-equivalent Co positions and shows antiferromagnetic ordering below 50 K. We have investigated the temperature variation of the Co(2)SiO(4) magnetic structure by means of non-polarized and polarized neutron diffraction for single crystals. Measurements with non-polarized neutrons were made at 2.5 K (below T(N)), whereas polarized neutron diffraction experiments were carried out at 70 and 150 K (above T(N)) in an external magnetic field of 7 T parallel to the b axis. Additional accurate non-polarized powder diffraction studies were performed in a broad temperature range from 5 to 500 K with small temperature increments. Detailed symmetry analysis of the Co(2)SiO(4) magnetic structure shows that it corresponds to the magnetic (Shubnikov) group Pnma, which allows the antiferromagnetic configuration (G(x), C(y), A(z)) for the 4a site with inversion symmetry 1 (Co1 position) and (0,C(y),0) for the 4c site with mirror symmetry m (Co2 position). The temperature dependence of the Co1 and Co2 magnetic moments obtained from neutron diffraction experiments was fitted in a modified molecular-field model. The polarized neutron study of the magnetization induced by an applied field shows a non-negligible amount of magnetic moment on the oxygen positions, indicating a delocalization of the magnetic moment from Co towards neighbouring O owing to superexchange coupling. The relative strength of the exchange interactions is discussed based on the non-polarized and polarized neutron data.

High diffraction efficiency of three-layer diffractive optics designed for wide temperature range and large incident angle.

PubMed

Mao, Shan; Cui, Qingfeng; Piao, Mingxu; Zhao, Lidong

2016-05-01

A mathematical model of diffraction efficiency and polychromatic integral diffraction efficiency affected by environment temperature change and incident angle for three-layer diffractive optics with different dispersion materials is put forward, and its effects are analyzed. Taking optical materials N-FK5 and N-SF1 as the substrates of multilayer diffractive optics, the effect on diffraction efficiency and polychromatic integral diffraction efficiency with intermediate materials POLYCARB is analyzed with environment temperature change as well as incident angle. Therefore, three-layer diffractive optics can be applied in more wide environmental temperature ranges and larger incident angles for refractive-diffractive hybrid optical systems, which can obtain better image quality. Analysis results can be used to guide the hybrid imaging optical system design for optical engineers.

A Combined FEM/MoM/GTD Technique To Analyze Elliptically Polarized Cavity-Backed Antennas With Finite Ground Plane

NASA Technical Reports Server (NTRS)

Reddy, C. J.; Deshpande, M. D.; Fralick, D. T.; Cockrell, C. R.; Beck, F. B.

1996-01-01

Radiation pattern prediction analysis of elliptically polarized cavity-backed aperture antennas in a finite ground plane is performed using a combined Finite Element Method/Method of Moments/Geometrical Theory of Diffraction (FEM/MoM/GTD) technique. The magnetic current on the cavity-backed aperture in an infinite ground plane is calculated using the combined FEM/MoM analysis. GTD, including the slope diffraction contribution, is used to calculate the diffracted fields caused by both soft and hard polarizations at the edges of the finite ground plane. Explicit expressions for regular diffraction coefficients and slope diffraction coefficients are presented. The slope of the incident magnetic field at the diffraction points is derived and analytical expressions are presented. Numerical results for the radiation patterns of a cavity-backed circular spiral microstrip patch antenna excited by a coaxial probe in a finite rectangular ground plane are computed and compared with experimental results.

Dynamical effects in Bragg coherent x-ray diffraction imaging of finite crystals

NASA Astrophysics Data System (ADS)

Shabalin, A. G.; Yefanov, O. M.; Nosik, V. L.; Bushuev, V. A.; Vartanyants, I. A.

2017-08-01

We present simulations of Bragg coherent x-ray diffractive imaging (CXDI) data from finite crystals in the frame of the dynamical theory of x-ray diffraction. The developed approach is based on a numerical solution of modified Takagi-Taupin equations and can be applied for modeling of a broad range of x-ray diffraction experiments with finite three-dimensional crystals of arbitrary shape also in the presence of strain. We performed simulations for nanocrystals of a cubic and hemispherical shape of different sizes and provided a detailed analysis of artifacts in the Bragg CXDI reconstructions introduced by the dynamical diffraction. Based on our theoretical analysis we developed an analytical procedure to treat effects of refraction and absorption in the reconstruction. Our results elucidate limitations for the kinematical approach in the Bragg CXDI and suggest a natural criterion to distinguish between kinematical and dynamical cases in coherent x-ray diffraction on a finite crystal.

Clifford G. Shull, Neutron Diffraction, Hydrogen Atoms, and Neutron

Science.gov Websites

Analysis of NaH and NaD, DOE Technical Report, April 1947 The Diffraction of Neutrons by Crystalline Powders; DOE Technical Report; 1948 Neutron Diffraction Studies, DOE Technical Report, 1948 Laue Structure of Thorium and Zirconium Dihydrides by X-ray and Neutron Diffraction, DOE Technical Report, April

Sucrose lyophiles: a semi-quantitative study of residual water content by total X-ray diffraction analysis.

PubMed

Bates, S; Jonaitis, D; Nail, S

2013-10-01

Total X-ray Powder Diffraction Analysis (TXRPD) using transmission geometry was able to observe significant variance in measured powder patterns for sucrose lyophilizates with differing residual water contents. Integrated diffraction intensity corresponding to the observed variances was found to be linearly correlated to residual water content as measured by an independent technique. The observed variance was concentrated in two distinct regions of the lyophilizate powder pattern, corresponding to the characteristic sucrose matrix double halo and the high angle diffuse region normally associated with free-water. Full pattern fitting of the lyophilizate powder patterns suggested that the high angle variance was better described by the characteristic diffraction profile of a concentrated sucrose/water system rather than by the free-water diffraction profile. This suggests that the residual water in the sucrose lyophilizates is intimately mixed at the molecular level with sucrose molecules forming a liquid/solid solution. The bound nature of the residual water and its impact on the sucrose matrix gives an enhanced diffraction response between 3.0 and 3.5 beyond that expected for free-water. The enhanced diffraction response allows semi-quantitative analysis of residual water contents within the studied sucrose lyophilizates to levels below 1% by weight. Copyright © 2013 Elsevier B.V. All rights reserved.

Analysis of Short and Long Range Atomic Order in Nanocrystalline Diamonds with Application of Powder Diffractometry

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Neuefiend, J.; Weber, H.-P.; Proffen, T.; VonDreele, R.; Palosz, W.;

Diffraction as a Method of Critical Policy Analysis

ERIC Educational Resources Information Center

Ulmer, Jasmine B.

2016-01-01

Recent developments in critical policy analysis have occurred alongside the new materialisms in qualitative research. These lines of scholarship have unfolded along two separate, but related, tracks. In particular, the new materialist method of "diffraction" aligns with many elements of critical policy analysis. Both involve critical…

Noise models for low counting rate coherent diffraction imaging.

PubMed

Godard, Pierre; Allain, Marc; Chamard, Virginie; Rodenburg, John

2012-11-05

Coherent diffraction imaging (CDI) is a lens-less microscopy method that extracts the complex-valued exit field from intensity measurements alone. It is of particular importance for microscopy imaging with diffraction set-ups where high quality lenses are not available. The inversion scheme allowing the phase retrieval is based on the use of an iterative algorithm. In this work, we address the question of the choice of the iterative process in the case of data corrupted by photon or electron shot noise. Several noise models are presented and further used within two inversion strategies, the ordered subset and the scaled gradient. Based on analytical and numerical analysis together with Monte-Carlo studies, we show that any physical interpretations drawn from a CDI iterative technique require a detailed understanding of the relationship between the noise model and the used inversion method. We observe that iterative algorithms often assume implicitly a noise model. For low counting rates, each noise model behaves differently. Moreover, the used optimization strategy introduces its own artefacts. Based on this analysis, we develop a hybrid strategy which works efficiently in the absence of an informed initial guess. Our work emphasises issues which should be considered carefully when inverting experimental data.

AIC-based diffraction stacking for local earthquake locations at the Sumatran Fault (Indonesia)

NASA Astrophysics Data System (ADS)

Hendriyana, Andri; Bauer, Klaus; Muksin, Umar; Weber, Michael

2018-05-01

We present a new workflow for the localization of seismic events which is based on a diffraction stacking approach. In order to address the effects from complex source radiation patterns, we suggest to compute diffraction stacking from a characteristic function (CF) instead of stacking the original waveform data. A new CF, which is called in the following mAIC (modified from Akaike Information Criterion) is proposed. We demonstrate that both P- and S-wave onsets can be detected accurately. To avoid cross-talk between P and S waves due to inaccurate velocity models, we separate the P and S waves from the mAIC function by making use of polarization attributes. Then, the final image function is represented by the largest eigenvalue as a result of the covariance analysis between P- and S-image functions. Results from synthetic experiments show that the proposed diffraction stacking provides reliable results. The workflow of the diffraction stacking method was finally applied to local earthquake data from Sumatra, Indonesia. Recordings from a temporary network of 42 stations deployed for nine months around the Tarutung pull-apart basin were analysed. The seismic event locations resulting from the diffraction stacking method align along a segment of the Sumatran Fault. A more complex distribution of seismicity is imaged within and around the Tarutung basin. Two lineaments striking N-S were found in the centre of the Tarutung basin which support independent results from structural geology.

Synthesize and Characterization of Hydroxypropyl-N-octanealkyl Chitosan Ramification

NASA Astrophysics Data System (ADS)

Tan, Fu-neng

2018-03-01

A new type of amphiphilic ramification, hydroxypropyl-N-octanealkyl chitosan was prepared from chitosan via hydrophilic group and hydrophobic group were introduced. We could protect the amino group of chitosan via the reaction of chitosan and benzaldehyde could get Schiff base structure. Structures of the products were characterized with FT-IR, elemental analysis, themogrammetry (TG) analysis and X-ray diffraction. The degree of substitution of hydrophobic group was studied by elemental analysis. The result showed this chitosan ramification was soluble, biocompatible, biodegradable and nontoxic.

Single-Slit Diffraction and the Uncertainty Principle

ERIC Educational Resources Information Center

Rioux, Frank

2005-01-01

A theoretical analysis of single-slit diffraction based on the Fourier transform between coordinate and momentum space is presented. The transform between position and momentum is used to illuminate the intimate relationship between single-slit diffraction and uncertainty principle.

Changes in diffraction efficiency of gratings with high fructose corn syrup by aging

NASA Astrophysics Data System (ADS)

Mejias-Brizuela, Nildia Y.; Olivares-Pérez, Arturo

2017-03-01

High fructose corn syrup was used for preparation of holographic gratings photosensitized with potassium bichromated, for to analyze the behavior of diffraction efficiency to first order. The behavior of diffraction efficiency to first order was analyzed at time intervals different: 24, 48, 72 and 96 hours, because to the recorded gratings showed instability 24 hours after of record. For this reason, we decided to study in the time the evolution of diffraction efficiency parameter for to determine the maximum modulation of material holographic (HFCS-bichromated). The study realized showed that after of 72 hours, the photosensitized material reaches its maximum modulation, with a diffraction efficiency to first order of 4 percent.

Raman analysis of an impacted α-GeO2-H2O mixture

NASA Astrophysics Data System (ADS)

Rosales, Ivonne; Thions-Renero, Claude; Martinez, Erendira; Agulló-Rueda, Fernando; Bucio, Lauro; Orozco, Eligio

2012-09-01

Through a Raman analysis, we detected polymorphism at high pressure on mixtures of α-GeO2 microcrystalline powder and water under impact experiments with a single-stage gas gun. The Raman measurements taken from recovered samples show two vibrational modes associated with water-related species. After the impact, the size of the α-GeO2 crystallites was approximately 10 times higher showing molten zones and a lot of porous faces. Raman examination showed some unknown peaks possibly associated with other GeO2 polymorphs detected by X-ray diffraction experiments and perhaps stabilized in the porous of the α-GeO2 crystallites.

Synthesis, growth, structural characterization, Hirshfeld analysis and nonlinear optical studies of a methyl substituted chalcone

NASA Astrophysics Data System (ADS)

Prabhu, Shobha R.; Jayarama, A.; Chandrasekharan, K.; Upadhyaya, V.; Ng, Seik Weng

2017-05-01

A new chalcone compound (2E)-3-(3-methylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (3MPNP) with molecular formula C16H13NO3 has been synthesized and crystallized by slow solvent evaporation technique. The Fourier transform infrared, Fourier transform Raman and nuclear magnetic resonance techniques were used for structural characterization. UV-visible absorption studies were carried out to study the transparency of the crystal in the visible region. Differential scanning calorimetry study shows thermal stability of crystals up to temperature 122 °C. Single crystal X-ray diffraction and powder X-ray diffraction techniques were used to study crystal structure and cell parameters. The Hirshfeld surface and 2-D fingerprint analysis were performed to study the nature of interactions and their quantitative contributions towards the crystal packing. The third order non-linear optical properties have been studied using single beam Z-scan technique and the results show that the material is a potential candidate for optical device applications such as optical limiters and optical switches.

Development of AlN and TiB2 Composites with Nb2O5, Y2O3 and ZrO2 as Sintering Aids

PubMed Central

González, José C.; Rodríguez, Miguel Á.; Figueroa, Ignacio A.; Villafuerte-Castrejón, María-Elena; Díaz, Gerardo C.

2017-01-01

The synthesis of AlN and TiB2 by spark plasma sintering (SPS) and the effect of Nb2O5, Y2O3 and ZrO2 additions on the mechanical properties and densification of the produced composites is reported and discussed. After the SPS process, dense AlN and TiB2 composites with Nb2O5, Y2O3 and ZrO2 were successfully prepared. X-ray diffraction analysis showed that in the AlN composites, the addition of Nb2O5 gives rise to Nb4N3 during sintering. The compound Y3Al5O12 (YAG) was observed as precipitate in the sample with Y2O3. X-ray diffraction analysis of the TiB2 composites showed TiB2 as a single phase in these materials. The maximum Vickers and toughness values were 14.19 ± 1.43 GPa and 27.52 ± 1.75 GPa for the AlN and TiB2 composites, respectively. PMID:28772681

Surface structure of bulk 2H-MoS2(0001) and exfoliated suspended monolayer MoS2: A selected area low energy electron diffraction study

NASA Astrophysics Data System (ADS)

Dai, Zhongwei; Jin, Wencan; Grady, Maxwell; Sadowski, Jerzy T.; Dadap, Jerry I.; Osgood, Richard M.; Pohl, Karsten

2017-06-01

We have used selected area low energy electron diffraction intensity-voltage (μLEED-IV) analysis to investigate the surface structure of crystalline 2H molybdenum disulfide (MoS2) and mechanically exfoliated and suspended monolayer MoS2. Our results show that the surface structure of bulk 2H-MoS2 is distinct from its bulk and that it has a slightly smaller surface relaxation at 320 K than previously reported at 95 K. We concluded that suspended monolayer MoS2 shows a large interlayer relaxation compared to the MoS2 sandwich layer terminating the bulk surface. The Debye temperature of MoS2 was concluded to be about 600 K, which agrees with a previous theoretical study. Our work has shown that the dynamical μLEED-IV analysis performed with a low energy electron microscope (LEEM) is a powerful technique for determination of the local atomic structures of currently extensively studied two-dimensional (2-D) materials.

Surface structure of bulk 2H-MoS 2 (0001) and exfoliated suspended monolayer MoS 2 : A selected area low energy electron diffraction study

DOE PAGES

Dai, Zhongwei; Jin, Wencan; Grady, Maxwell; ...

2017-02-10

Here, we used selected area low energy electron diffraction intensity-voltage (μLEED-IV) analysis to investigate the surface structure of crystalline 2H molybdenum disulfide (MoS 2) and mechanically exfoliated and suspended monolayer MoS 2. Our results show that the surface structure of bulk 2H-MoS 2 is distinct from its bulk and that it has a slightly smaller surface relaxation at 320 K than previously reported at 95 K. We concluded that suspended monolayer MoS 2 shows a large interlayer relaxation compared to the MoS 2 sandwich layer terminating the bulk surface. The Debye temperature of MoS 2 was concluded to be aboutmore » 600 K, which agrees with a previous theoretical study. Our work has shown that the dynamical μLEED-IV analysis performed with a low energy electron microscope (LEEM) is a powerful technique for determination of the local atomic structures of currently extensively studied two-dimensional (2-D) materials.« less

Evaluation of local anesthetic effects of Lidocaine-Ibuprofen ionic liquid stabilized silver nanoparticles in Male Swiss mice.

PubMed

Jiang, Qiliang; Yu, Shashuang; Li, Xingwang; Ma, Chuangen; Li, Aixiang

2018-01-01

A simple approach for the synthesis of Lidocaine-Ibuprofen ionic liquid stabilized silver nanoparticles (IL-AgNPs) was reported in this work. The shape, size and surface morphology of the Lidocaine-Ibuprofen ionic liquid stabilized AgNPs were characterized by using spectroscopic and microscopic techniques such as Ultraviolet-visible spectroscopy (UV-Visible), X-ray diffraction (XRD) analysis, Selected area electron diffraction (SAED), Transmission electron microscopy (TEM). TEM analysis showed the formation of 20-30nm size of IL-AgNPs with very clear lattice fringes. SAED pattern confirmed the highly crystalline nature of fabricated IL stabilized AgNPs. EDS results confirmed the formation of nanosilver. The fabricated IL-AgNPs were studied for their local anesthetic effect in rats. The results of local anesthetic effect showed that the time for onset of action by IL-AgNPs is 10min, which is significantly higher than that for EMLA. Further, tactile test results confirmed the stronger and faster local anesthetic effect of IL-AgNPs when compared to that of EMLA. Copyright © 2017. Published by Elsevier B.V.

Structural and chemical orders in N i 64.5 Z r 35.5 metallic glass by molecular dynamics simulation

DOE PAGES

Tang, L.; Wen, T. Q.; Wang, N.; ...

2018-03-06

The atomic structure of Ni 64.5Zr 35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and neutron diffraction (ND) experimental data. Using the pairwise cluster alignment and clique analysis methods, we show that there are three types dominant short-range order (SRO) motifs around Ni atoms in the glass sample of Ni 64.5Zr 35.5, i.e., Mixed- Icosahedron(ICO)-Cube, Twined-Cube and icosahedron-like clusters. Furthermore, chemical order and medium-range order (MRO) analysis show that the Mixed-ICOCube and Twined-Cube clusters exhibit the characteristics ofmore » the crystalline B2 phase. In conclusion, our simulation results suggest that the weak glass-forming ability (GFA) of Ni 64.5Zr 35.5 can be attributed to the competition between the glass forming ICO SRO and the crystalline Mixed-ICO-Cube and Twined-Cube motifs.« less

Structural and chemical orders in N i 64.5 Z r 35.5 metallic glass by molecular dynamics simulation

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

Tang, L.; Wen, T. Q.; Wang, N.

The atomic structure of Ni 64.5Zr 35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and neutron diffraction (ND) experimental data. Using the pairwise cluster alignment and clique analysis methods, we show that there are three types dominant short-range order (SRO) motifs around Ni atoms in the glass sample of Ni 64.5Zr 35.5, i.e., Mixed- Icosahedron(ICO)-Cube, Twined-Cube and icosahedron-like clusters. Furthermore, chemical order and medium-range order (MRO) analysis show that the Mixed-ICOCube and Twined-Cube clusters exhibit the characteristics ofmore » the crystalline B2 phase. In conclusion, our simulation results suggest that the weak glass-forming ability (GFA) of Ni 64.5Zr 35.5 can be attributed to the competition between the glass forming ICO SRO and the crystalline Mixed-ICO-Cube and Twined-Cube motifs.« less

Phase diagram and high-pressure boundary of hydrate formation in the ethane-water system.

PubMed

Kurnosov, Alexander V; Ogienko, Andrey G; Goryainov, Sergei V; Larionov, Eduard G; Manakov, Andrey Y; Lihacheva, Anna Y; Aladko, Eugeny Y; Zhurko, Fridrikh V; Voronin, Vladimir I; Berger, Ivan F; Ancharov, Aleksei I

2006-11-02

Dissociation temperatures of gas hydrate formed in the ethane-water system were studied at pressures up to 1500 MPa. In situ neutron diffraction analysis and X-ray diffraction analysis in a diamond anvil cell showed that the gas hydrate formed in the ethane-water system at 340, 700, and 1840 MPa and room temperature belongs to the cubic structure I (CS-I). Raman spectra of C-C vibrations of ethane molecules in the hydrate phase, as well as the spectra of solid and liquid ethane under high-pressure conditions were studied at pressures up to 6900 MPa. Within 170-3600 MPa Raman shift of the C-C vibration mode of ethane in the hydrate phase did not show any discontinuities, which could be evidence of possible phase transformations. The upper pressure boundary of high-pressure hydrate existence was discovered at the pressure of 3600 MPa. This boundary corresponds to decomposition of the hydrate to solid ethane and ice VII. The type of phase diagram of ethane-water system was proposed in the pressure range of hydrate formation (0-3600 MPa).

A luminescent silver-saccharinato complex with S, S-diphenylsulfimide: Synthesis, spectroscopic, thermal, structural and DFT computational studies

NASA Astrophysics Data System (ADS)

Gumus, Sedat; Hamamci, Sevim; Yilmaz, V. T.; Kazak, Canan

2007-02-01

A new silver(I)-saccharinato (sac) complex with S, S-diphenylsulfimide, [Ag(sac)(Ph 2SNH)], has been prepared and characterized by elemental analysis, IR spectroscopy, thermal analysis and single crystal X-ray diffraction. X-ray diffraction analyses show that the title complex has a monomeric structure containing linearly coordinated silver(I) ion with an N-Ag-N angle of 173.80(10)°. The individual molecules are linked by strong N-H⋯O hydrogen bonds and aromatic stacking π⋯π interactions and packing of the molecules is further reinforced by C-H⋯π interactions. Ph 2SNH and [Ag(sac)(Ph 2SNH)] in solution at room temperature display intense blue luminescence with emission maxima at 380 and 408 nm, respectively. The photoluminescence properties have been investigated by DFT calculations, showing that the luminescence properties of the Ph 2SNH are due to intraligand transitions, while for the silver(I) complex, the luminescence was originated from several transitions including intraligand transitions and metal-to-ligand charge transfer (MLCT).

Structural and chemical orders in N i64.5Z r35.5 metallic glass by molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Tang, L.; Wen, T. Q.; Wang, N.; Sun, Y.; Zhang, F.; Yang, Z. J.; Ho, K. M.; Wang, C. Z.

2018-03-01

The atomic structure of N i64.5Z r35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the x-ray diffraction (XRD) and neutron diffraction (ND) experimental data. Using the pairwise cluster alignment and clique analysis methods, we show that there are three types of dominant short-range order (SRO) motifs around Ni atoms in the glass sample of N i64.5Z r35.5 , i.e., mixed-icosahedron(ICO)-cube, intertwined-cube, and icosahedronlike clusters. Furthermore, chemical order and medium-range order (MRO) analysis show that the mixed-ICO-cube and intertwined-cube clusters exhibit the characteristics of the crystalline B2 phase. Our simulation results suggest that the weak glass-forming ability (GFA) of N i64.5Z r35.5 can be attributed to the competition between the glass forming ICO SRO and the crystalline mixed-ICO-cube and intertwined-cube motifs.

Structural and Electronic Properties Study of Colombian Aurifer Soils by Mössbauer Spectroscopy and X-ray Diffraction

NASA Astrophysics Data System (ADS)

Bustos Rodríguez, H.; Rojas Martínez, Y.; Oyola Lozano, D.; Pérez Alcázar, G. A.; Fajardo, M.; Mojica, J.; Molano, Y. J. C.

2005-02-01

In this work a study on gold mineral samples is reported, using optical microscopy, X-ray diffraction (XRD) and Mössbauer spectroscopy (MS). The auriferous samples are from the El Diamante mine, located in Guachavez-Nariño (Colombia) and were prepared by means of polished thin sections. The petrography analysis registered the presence, in different percentages that depend on the sample, of pyrite, quartz, arsenopyirite, sphalerite, chalcopyrite and galena. The XRD analysis confirmed these findings through the calculated cell parameters. One typical Rietveld analysis showed the following weight percent of phases: 85.0% quartz, 14.5% pyrite and 0.5% sphalerite. In this sample, MS demonstrated the presence of two types of pyrite whose hyperfine parameters are δ 1 = 0.280 ± 0.002 mm/s and Δ 1 = 0.642 ± 0.002 mm/s, δ 2 = 0.379 ± 0.002 mm/s and Δ 2 = 0.613 ± 0.002 mm/s.

3D Experimental Measurement of Lattice Strain and Fracture Behavior of Sand Particles Using Synchrotron X-Ray Diffraction and Tomography

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

Cil, Mehmet B.; Alshibli, Khalid A.; Kenesei, Peter

3D synchrotron X-ray diffraction (3DXRD) and synchrotron micro-computed tomography (SMT) techniques were used to measure and monitor the lattice strain evolution and fracture behavior of natural Ottawa sand particles subjected to 1D compression loading. The particle-averaged lattice strain within sand particles was measured using 3DXRD and then was used to calculate the corresponding lattice stress tensor. In addition, the evolution and mode of fracture of sand particles was investigated using high-resolution 3D SMT images. The results of diffraction data analyses revealed that the major principal component of the lattice strain or stress tensor increased in most of the particles asmore » the global applied compressive load increased until the onset of fracture. Particle fracture and subsequent rearrangements caused significant variation and fluctuations in measured lattice strain/stress values from one particle to another and from one load step to the next one. SMT image analysis at the particle-scale showed that cracks in fractured sand particles generally initiate and propagate along the plane that connects the two contact points. Fractured particles initially split into two or three major fragments followed by disintegration into multiple smaller fragments in some cases. In conclusion, microscale analysis of fractured particles showed that particle position, morphology, the number and location of contact points play a major role in the occurrence of particle fracture in confined comminution of the sand assembly.« less

3D Experimental Measurement of Lattice Strain and Fracture Behavior of Sand Particles Using Synchrotron X-Ray Diffraction and Tomography

DOE PAGES

Cil, Mehmet B.; Alshibli, Khalid A.; Kenesei, Peter

2017-05-27

3D synchrotron X-ray diffraction (3DXRD) and synchrotron micro-computed tomography (SMT) techniques were used to measure and monitor the lattice strain evolution and fracture behavior of natural Ottawa sand particles subjected to 1D compression loading. The particle-averaged lattice strain within sand particles was measured using 3DXRD and then was used to calculate the corresponding lattice stress tensor. In addition, the evolution and mode of fracture of sand particles was investigated using high-resolution 3D SMT images. The results of diffraction data analyses revealed that the major principal component of the lattice strain or stress tensor increased in most of the particles asmore » the global applied compressive load increased until the onset of fracture. Particle fracture and subsequent rearrangements caused significant variation and fluctuations in measured lattice strain/stress values from one particle to another and from one load step to the next one. SMT image analysis at the particle-scale showed that cracks in fractured sand particles generally initiate and propagate along the plane that connects the two contact points. Fractured particles initially split into two or three major fragments followed by disintegration into multiple smaller fragments in some cases. In conclusion, microscale analysis of fractured particles showed that particle position, morphology, the number and location of contact points play a major role in the occurrence of particle fracture in confined comminution of the sand assembly.« less

Neutron diffraction studies of some rare earth-transition metal deuterides

NASA Astrophysics Data System (ADS)

James, W. J.

1984-04-01

Neutron diffraction studies of the ternary alloy system Y6(Fel-xMnx)23 reveal that the unusual magnetic behavior upon substitution of Mn or Fe into the end members, is a consequence of atomic ordering wherein there is strong site preference of Mn for the f sub 2 sites and of Fe for the f sub 1 sites. In the Mn-rich compositions, Fe is found to have no spontaneous moments. Therefore, the long range magnetic ordering arises solely from Mn-Mn interactions. Upon substitution of Mn into the Fe-rich ternaries, the Fe moments are considerably reduced. Neutron diffraction studies of Y6Mn23D23 show that a transition occurs below 180K from a fcc structure to a primitive tetragonal structure, space group P4/mmm with the onset of antiferromagnetic ordering. The Mn moments are directed along the c-axis. The transition probably results from atomic ordering of the D atoms at low temperature which induces c axis magnetic ordering. The question of the appropriate space group of LaNi4.5Al0.5D4.5, P6/mmm or P3/m has been resolved by a careful refinement and analysis of neutron diffraction data. The preferred space group is P6/mmm. Neutron powder diffraction and thermal magnetization measurements on small single crystals of ErNi3, ErCo3, and ErFe3 (space group R3m) show that the magnetocrystalline properties are a consequence of competing local site anisotropies between the two non-equivalent crystallographic sites of Er and two of the three non-equivalent sites of the 3d-transition metal.

Thermoelectric properties and thermal stability of Bi-doped PbTe single crystal

NASA Astrophysics Data System (ADS)

Chen, Zhong; Li, Decong; Deng, Shuping; Tang, Yu; Sun, Luqi; Liu, Wenting; Shen, Lanxian; Yang, Peizhi; Deng, Shukang

2018-06-01

In this study, n-type Bi-doped single-crystal PbTe thermoelectric materials were prepared by melting and slow cooling method according to the stoichiometric ratio of Pb:Bi:Te = 1-x:x:1 (x = 0, 0.1, 0.15, 0.2, 0.25). The X-ray diffraction patterns of Pb1-xBixTe samples show that all main diffraction peaks are well matched with the PbTe matrix, which has a face-centered cubic structure with the space group Fm 3 bar m . Electron probe microanalysis reveals that Pb content decreases gradually, and Te content remains invariant basically with the increase of Bi content, indicating that Bi atoms are more likely to replace Pb atoms. Thermal analysis shows that the prepared samples possess relatively high thermal stability. Simultaneously, transmission electron microscopy and selected area electron diffraction pattern indicate that the prepared samples have typical single-crystal structures with good mechanical properties. Moreover, the electrical conductivity of the prepared samples improved significantly compared with that of the pure sample, and the maximum ZT value of 0.84 was obtained at 600 K by the sample with x = 0.2.

Optical and structural properties in type-II InAlAs/AlGaAs quantum dots observed by photoluminescence, X-ray diffraction and transmission electron microscopy

NASA Astrophysics Data System (ADS)

Ben Daly, A.; Craciun, D.; Laura Ursu, E.; Lemaître, A.; Maaref, M. A.; Iacomi, F.; Vasile, B. S.; Craciun, V.

2017-10-01

We present the effects of AlGaAs alloy composition on InAlAs quantum dots (QDs) optical and structural properties. Photoluminescence (PL) analysis of samples having a variety of aluminium composition values covering type-II transitions clearly in QDs showed the presence of two transitions X-Sh and X-Ph. High-resolution X-ray diffraction (HRXRD) investigations showed that the layers grew epitaxially on the GaAs substrate, with no relaxation regardless the Al content of AlGaAs layer. From the reciprocal space map (RSM) investigation around (004) and (115) diffraction peaks, it was shown that the InAlAs layer is fully strained, the in-plane lattice parameters (a and b, a = b) being identical to those of GaAs substrate, while the c lattice parameter was dependent on the In and Al concentrations, being larger than that of the substrate. High-resolution transmission electronic microscopy (HRTEM) investigations confirmed that films grew epitaxially on the GaAs substrate with no visible dislocations or other major defects within the InAlAs/GaAlAs QDs structure.

Computer modeling of electromagnetic problems using the geometrical theory of diffraction

NASA Technical Reports Server (NTRS)

Burnside, W. D.

1976-01-01

Some applications of the geometrical theory of diffraction (GTD), a high frequency ray optical solution to electromagnetic problems, are presented. GTD extends geometric optics, which does not take into account the diffractions occurring at edges, vertices, and various other discontinuities. Diffraction solutions, analysis of basic structures, construction of more complex structures, and coupling using GTD are discussed.

Robust reconstruction of time-resolved diffraction from ultrafast streak cameras

PubMed Central

Badali, Daniel S.; Dwayne Miller, R. J.

2017-01-01

In conjunction with ultrafast diffraction, streak cameras offer an unprecedented opportunity for recording an entire molecular movie with a single probe pulse. This is an attractive alternative to conventional pump-probe experiments and opens the door to studying irreversible dynamics. However, due to the “smearing” of the diffraction pattern across the detector, the streaking technique has thus far been limited to simple mono-crystalline samples and extreme care has been taken to avoid overlapping diffraction spots. In this article, this limitation is addressed by developing a general theory of streaking of time-dependent diffraction patterns. Understanding the underlying physics of this process leads to the development of an algorithm based on Bayesian analysis to reconstruct the time evolution of the two-dimensional diffraction pattern from a single streaked image. It is demonstrated that this approach works on diffraction peaks that overlap when streaked, which not only removes the necessity of carefully choosing the streaking direction but also extends the streaking technique to be able to study polycrystalline samples and materials with complex crystalline structures. Furthermore, it is shown that the conventional analysis of streaked diffraction can lead to erroneous interpretations of the data. PMID:28653022

Classification and assessment of retrieved electron density maps in coherent X-ray diffraction imaging using multivariate analysis.

PubMed

Sekiguchi, Yuki; Oroguchi, Tomotaka; Nakasako, Masayoshi

2016-01-01

Coherent X-ray diffraction imaging (CXDI) is one of the techniques used to visualize structures of non-crystalline particles of micrometer to submicrometer size from materials and biological science. In the structural analysis of CXDI, the electron density map of a sample particle can theoretically be reconstructed from a diffraction pattern by using phase-retrieval (PR) algorithms. However, in practice, the reconstruction is difficult because diffraction patterns are affected by Poisson noise and miss data in small-angle regions due to the beam stop and the saturation of detector pixels. In contrast to X-ray protein crystallography, in which the phases of diffracted waves are experimentally estimated, phase retrieval in CXDI relies entirely on the computational procedure driven by the PR algorithms. Thus, objective criteria and methods to assess the accuracy of retrieved electron density maps are necessary in addition to conventional parameters monitoring the convergence of PR calculations. Here, a data analysis scheme, named ASURA, is proposed which selects the most probable electron density maps from a set of maps retrieved from 1000 different random seeds for a diffraction pattern. Each electron density map composed of J pixels is expressed as a point in a J-dimensional space. Principal component analysis is applied to describe characteristics in the distribution of the maps in the J-dimensional space. When the distribution is characterized by a small number of principal components, the distribution is classified using the k-means clustering method. The classified maps are evaluated by several parameters to assess the quality of the maps. Using the proposed scheme, structure analysis of a diffraction pattern from a non-crystalline particle is conducted in two stages: estimation of the overall shape and determination of the fine structure inside the support shape. In each stage, the most accurate and probable density maps are objectively selected. The validity of the proposed scheme is examined by application to diffraction data that were obtained from an aggregate of metal particles and a biological specimen at the XFEL facility SACLA using custom-made diffraction apparatus.

Phononic crystal diffraction gratings

NASA Astrophysics Data System (ADS)

Moiseyenko, Rayisa P.; Herbison, Sarah; Declercq, Nico F.; Laude, Vincent

2012-02-01

When a phononic crystal is interrogated by an external source of acoustic waves, there is necessarily a phenomenon of diffraction occurring on the external enclosing surfaces. Indeed, these external surfaces are periodic and the resulting acoustic diffraction grating has a periodicity that depends on the orientation of the phononic crystal. This work presents a combined experimental and theoretical study on the diffraction of bulk ultrasonic waves on the external surfaces of a 2D phononic crystal that consists of a triangular lattice of steel rods in a water matrix. The results of transmission experiments are compared with theoretical band structures obtained with the finite-element method. Angular spectrograms (showing frequency as a function of angle) determined from diffraction experiments are then compared with finite-element simulations of diffraction occurring on the surfaces of the crystal. The experimental results show that the diffraction that occurs on its external surfaces is highly frequency-dependent and has a definite relation with the Bloch modes of the phononic crystal. In particular, a strong influence of the presence of bandgaps and deaf bands on the diffraction efficiency is found. This observation opens perspectives for the design of efficient phononic crystal diffraction gratings.

Quantitative phase analysis and microstructure characterization of magnetite nanocrystals obtained by microwave assisted non-hydrolytic sol–gel synthesis

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

Sciancalepore, Corrado, E-mail: corrado.sciancalepore@unimore.it; Bondioli, Federica; INSTM Consortium, Via G. Giusti 9, 51121 Firenze

2015-02-15

An innovative preparation procedure, based on microwave assisted non-hydrolytic sol–gel synthesis, to obtain spherical magnetite nanoparticles was reported together with a detailed quantitative phase analysis and microstructure characterization of the synthetic products. The nanoparticle growth was analyzed as a function of the synthesis time and was described in terms of crystallization degree employing the Rietveld method on the magnetic nanostructured system for the determination of the amorphous content using hematite as internal standard. Product crystallinity increases as the microwave thermal treatment is increased and reaches very high percentages for synthesis times longer than 1 h. Microstructural evolution of nanocrystals wasmore » followed by the integral breadth methods to obtain information on the crystallite size-strain distribution. The results of diffraction line profile analysis were compared with nanoparticle grain distribution estimated by dimensional analysis of the transmission electron microscopy (TEM) images. A variation both in the average grain size and in the distribution of the coherently diffraction domains is evidenced, allowing to suppose a relationship between the two quantities. The traditional integral breadth methods have proven to be valid for a rapid assessment of the diffraction line broadening effects in the above-mentioned nanostructured systems and the basic assumption for the correct use of these methods are discussed as well. - Highlights: • Fe{sub 3}O{sub 4} nanocrystals were obtained by MW-assisted non-hydrolytic sol–gel synthesis. • Quantitative phase analysis revealed that crystallinity up to 95% was reached. • The strategy of Rietveld refinements was discussed in details. • Dimensional analysis showed nanoparticles ranging from 4 to 8 nm. • Results of integral breadth methods were compared with microscopic analysis.« less

Investigations on structural and photoluminescence mechanism of cerium doped L-Histidine hydrochloride mono hydrate single crystals for optical applications

NASA Astrophysics Data System (ADS)

Rajyalakshmi, S.; Ramachandra Rao, K.; Brahmaji, B.; Samatha, K.; Visweswara Rao, T. K.; Ramakrishna, Y.

2017-02-01

Semi organic nonlinear optical material of Ce3+ ion added L-Histidine hydrochloride monohydrate (LHHC) crystals have been grown successfully by the slow evaporation solution technique (SEST) as well as Sankaranarayanan-Ramasamy (SR) technique. Unit cell data have been measured from the single crystal X-ray diffraction analysis and High resolution X-ray diffraction analysis (HRXRD) study shows relatively a good crystalline perfection. Fourier transform infra-red spectroscopy (FTIR) spectra indicates that the Ce3+ ion is coordinated with carboxylate group of grown crystal. The lower UV-cutoff wavelength of the incorporation of Ce3+ ion in LHHC is 240 nm. The incorporation of Ce3+ ion in the crystal lattice was observed by energy dispersive X-ray analysis (EDAX). The nonlinear optical (NLO) efficiency of SR-grown crystal is 3.7 times greater with respect to potassium dihydrogen phosphate (KDP). We report first-time the photoluminescence (PL) mechanism of emission spectrum, which shows broad band located at 350 nm corresponding to 5d → 4f transition of Ce3+ ion and excited by 250 nm wavelength. The excitation spectrum shows a band at 258 nm due to the 4f → 5d transition of Ce3+ ion. The nature of decay curve of the grown crystal is bi-exponential with a long life time of τ2 is 8.8270 μs.

Highly oxygenated ent-pimarane-type diterpenoids from the Chinese liverwort Pedinophyllum interruptum and their allelopathic activities.

PubMed

Liu, Na; Li, Rui-Juan; Wang, Xiao-Ning; Zhu, Rong-Xiu; Wang, Lei; Lin, Zhao-Min; Zhao, Yu; Lou, Hong-Xiang

2013-09-27

Ten highly oxygenated ent-pimarane-type diterpenoids, pedinophyllols A-J (1-10), were isolated from the Chinese liverwort Pedinophyllum interruptum. Their structures were determined by comprehensive analysis of spectroscopic data together with single-crystal X-ray diffraction analysis. The absolute configurations were elucidated by comparison of experimental and theoretically calculated electronic circular dichroism spectra. Allelopathic testing showed that several new diterpenoids inhibited germination of Arabidopsis thaliana seeds.

Analysis of mineral matrices of planetary soil analogues from the Utah Desert

NASA Astrophysics Data System (ADS)

Kotler, J. M.; Quinn, R. C.; Foing, B. H.; Martins, Z.; Ehrenfreund, P.

2011-07-01

Phyllosilicate minerals and hydrated sulphate minerals have been positively identified on the surface of Mars. Studies conducted on Earth indicate that micro-organisms influence various geochemical and mineralogical transitions for the sulphate and phyllosilicate minerals. These minerals in turn provide key nutrients to micro-organisms and influence microbial ecology. Therefore, the presence of these minerals in astrobiology studies of Earth-Mars analogue environments could help scientists better understand the types and potential abundance of micro-organisms and/or biosignatures that may be encountered on Mars. Bulk X-ray diffraction of samples collected during the EuroGeoMars 2009 campaign from the Mancos Shale, the Morrison and the Dakota formations near the Mars Desert Research Station in Utah show variable but common sedimentary mineralogy with all samples containing quantities of hydrated sulphate minerals and/or phyllosilicates. Analysis of the clay fractions indicate that the phyllosilicates are interstratified illite-smectites with all samples showing marked changes in the diffraction pattern after ethylene glycol treatment and the characteristic appearance of a solvated peak at ˜17 Å. The smectite phases were identified as montmorillonite and nontronite using a combination of the X-ray diffraction data and Fourier-Transform Infrared Spectroscopy. The most common sulphate mineral in the samples is hydrated calcium sulphate (gypsum), although one sample contained detectable amounts of strontium sulphate (celestine). Carbonates detected in the samples are variable in composition and include pure calcium carbonate (calcite), magnesium-bearing calcium carbonate (dolomite), magnesium, iron and manganese-bearing calcium carbonate (ankerite) and iron carbonate (siderite). The results of these analyses when combined with organic extractions and biological analysis should help astrobiologists and planetary geologists better understand the potential relationships between mineralogy and microbiology for planetary missions.

Publications - GMC 297 | Alaska Division of Geological & Geophysical

Science.gov Websites

DGGS GMC 297 Publication Details Title: X-ray diffraction analysis of cuttings from the: Texaco Inc information. Bibliographic Reference Unknown, 2001, X-ray diffraction analysis of cuttings from the: Texaco

Publications - GMC 43 | Alaska Division of Geological & Geophysical Surveys

Science.gov Websites

DGGS GMC 43 Publication Details Title: X-ray diffraction clay mineralogy analysis of 23 North Slope more information. Bibliographic Reference Unknown, 1983, X-ray diffraction clay mineralogy analysis of

Structural analysis of bacteriophage-encoded peptidoglycan hydrolase domain KMV36C: crystallization and preliminary X-ray diffraction

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

Van Hecke, Kristof, E-mail: kristof.vanhecke@chem.kuleuven.be; Briers, Yves; Derua, Rita

2008-04-01

Crystallization and X-ray data collection of the C-terminus of gp36 from bacteriophage ϕKMV (KMV36C) are reported. The C-terminus of gp36 of bacteriophage ϕKMV (KMV36C) functions as a particle-associated muramidase, presumably as part of the injection needle of the ϕKMV genome during infection. Crystals of KMV36C were obtained by hanging-drop vapour diffusion and diffracted to a resolution of 1.6 Å. The crystals belong to the cubic space group P432, with unit-cell parameters a = b = c = 102.52 Å. KMV36C shows 30% sequence identity to T4 lysozyme (PDB code)

Crystallization and X-ray diffraction analysis of 6-­aminohexanoate-dimer hydrolase from Arthrobacter sp. KI72

PubMed Central

Ohki, Taku; Mizuno, Nobuhiro; Shibata, Naoki; Takeo, Masahiro; Negoro, Seiji; Higuchi, Yoshiki

2005-01-01

To investigate the structure–function relationship between 6-aminohexanoate-dimer hydrolase (EII) from Arthrobacter sp. and a cryptic protein (EII′) which shows 88% sequence identity to EII, a hybrid protein (named Hyb-24) of EII and EII′ was overexpressed, purified and crystallized using the sitting-drop vapour-diffusion method with ammonium sulfate as a precipitant in MES buffer pH 6.5. The crystal belongs to space group P3121 or P3221, with unit-cell parameters a = b = 96.37, c = 113.09 Å. Diffraction data were collected from native and methylmercuric chloride derivative crystals to resolutions of 1.75 and 1.80 Å, respectively. PMID:16511198

Amplitude image processing by diffractive optics.

PubMed

Cagigal, Manuel P; Valle, Pedro J; Canales, V F

2016-02-22

In contrast to the standard digital image processing, which operates over the detected image intensity, we propose to perform amplitude image processing. Amplitude processing, like low pass or high pass filtering, is carried out using diffractive optics elements (DOE) since it allows to operate over the field complex amplitude before it has been detected. We show the procedure for designing the DOE that corresponds to each operation. Furthermore, we accomplish an analysis of amplitude image processing performances. In particular, a DOE Laplacian filter is applied to simulated astronomical images for detecting two stars one Airy ring apart. We also check by numerical simulations that the use of a Laplacian amplitude filter produces less noisy images than the standard digital image processing.

Modulated Electron Emission by Scattering-Interference of Primary Electrons

NASA Astrophysics Data System (ADS)

Valeri, Sergio; di Bona, Alessandro

We review the effects of scattering-interference of the primary, exciting beam on the electron emission from ordered atomic arrays. The yield of elastically and inelastically backscattered electrons, Auger electrons and secondary electrons shows a marked dependence on the incidence angle of primary electrons. Both the similarity and the relative importance of processes experienced by incident and excident electrons are discussed. We also present recent studies of electron focusing and defocusing along atomic chains. The interplay between these two processes determines the in-depth profile of the primary electron intensity anisotropy. Finally, the potential for surface-structural studies and limits for quantitative analysis are discussed, in comparison with the Auger electron diffraction (AED) and photoelectron diffraction (PD) techniques.

Simple glucose reduction route for one-step synthesis of copper nanofluids

NASA Astrophysics Data System (ADS)

Shenoy, U. Sandhya; Shetty, A. Nityananda

2014-01-01

One-step method has been employed in the synthesis of copper nanofluids. Copper nitrate is reduced by glucose in the presence of sodium lauryl sulfate. The synthesized particles are characterized by X-ray diffraction technique for the phase structure; electron diffraction X-ray analysis for chemical composition; transmission electron microscopy and field emission scanning electron microscopy for the morphology; Fourier-transform infrared spectroscopy and ultraviolet-visible spectroscopy for the analysis of ingredients of the solution. Thermal conductivity, sedimentation and rheological measurements have also been carried out. It is found that the reaction parameters have considerable effect on the size of the particle formed and rate of the reaction. The techniques confirm that the synthesized particles are copper. The reported method showed promising increase in the thermal conductivity of the base fluid and is found to be reliable, simple and cost-effective method for preparing heat transfer fluids with higher stability.

Study of Initial Stages of Ball-Milling of Cu Powder Using X-ray Diffraction

NASA Astrophysics Data System (ADS)

Gayathri, N.; Mukherjee, Paramita

2018-04-01

The initial stage of size refinement of Cu powder is studied using detailed X-ray diffraction (XRD) analysis to understand the mechanism of formation of nanomaterials during the ball-milling process. The study was restricted to samples obtained for milling time up to 240 min to understand the deformation mechanism at the early stages of ball milling. Various model based approaches for the analysis of the XRD were used to study the evolution of the microstructural parameters such as domain size and microstrain along the different crystallographic planes. It was seen that the domain size saturates at a low value along the (311) plane whereas the size along the (220) and (200) plane is still higher. The r.m.s microstrain showed a non-monotonic change along the different crystallographic directions up to the milling time of 240 min.

Non-invasive characterisation of SIX Japanese hand-guards (tsuba)

NASA Astrophysics Data System (ADS)

Barzagli, Elisa; Grazzi, Francesco; Civita, Francesco; Scherillo, Antonella; Pietropaolo, Antonino; Festa, Giulia; Zoppi, Marco

2013-12-01

In this work we present a systematic study of Japanese sword hand-guards ( tsuba) carried out by means of non-invasive techniques using neutrons. Several tsuba from different periods, belonging to the Japanese Section of the Stibbert Museum, were analysed using an innovative approach to characterise the bulk of the samples, coupling two neutron techniques, namely Time of Flight Neutron Diffraction (ToF-ND) and Nuclear Resonance Capture Analysis (NRCA). The measurements were carried out on the same instrument: the INES beam-line at the ISIS spallation pulsed neutron source (UK). NRCA analysis allows identifying the elements present in the sample gauge volume, while neutron diffraction is exploited to quantify the phase distribution and other micro-structural parameters of the metal specimen. The results show that all samples are made of high-quality metal, either steel or copper alloy, with noticeable changes in composition and working techniques, depending on the place and time of manufacturing.

Characterization of mineral phases of agricultural soil samples of Colombian coffee using Mössbauer spectroscopy and X-ray diffraction

NASA Astrophysics Data System (ADS)

Rodríguez, Humberto Bustos; Lozano, Dagoberto Oyola; Martínez, Yebrayl Antonio Rojas; Pinilla, Marlene Rivera; Alcázar, German Antonio Pérez

2012-03-01

Soil chemical analysis, X-ray diffraction (XRD) and Mössbauer spectrometry (MS) of 57Fe were used to characterize mineral phases of samples taken from the productive layer (horizon A) of agricultural coffee soil from Tolima (Colombia). Chemical analysis shows the chemical and textural parameters of samples from two different regions of Tolima, i.e., Ibagué and Santa Isabel. By XRD phases like illite (I), andesine (A) and quartz (Q) in both samples were identified. The quantity of these phases is different for the two samples. The MS spectra taken at room temperature were adjusted by using five doublets, three of them associated to Fe + 3 type sites and the other two to Fe + 2 type sites. According to their isomer shift and quadrupole splitting the presence of phases like illite (detected by DRX), nontronite and biotite (not detected by XRD) can be postulated.

Quick and simple estimation of bacteria using a fluorescent paracetamol dimer-Au nanoparticle composite

NASA Astrophysics Data System (ADS)

Sahoo, Amaresh Kumar; Sharma, Shilpa; Chattopadhyay, Arun; Ghosh, Siddhartha Sankar

2012-02-01

Rapid, simple and sensitive detection of bacterial contamination is critical for safeguarding public health and the environment. Herein, we report an easy method of detection as well as enumeration of the bacterial cell number on the basis of fluorescence quenching of a non-antibacterial fluorescent nanocomposite, consisting of paracetamol dimer (PD) and Au nanoparticles (NPs), in the presence of bacteria. The composite was synthesized by reaction of paracetamol (p-hydroxyacetanilide) with HAuCl4. The Au NPs of the composite were characterized using UV-Vis spectroscopy, transmission electron microscopy (TEM), X-ray diffraction and selected area electron diffraction analysis. The paracetamol dimer in the composite showed emission peak at 435 nm when excited at 320 nm. The method successfully detected six bacterial strains with a sensitivity of 100 CFU mL-1. The Gram-positive and Gram-negative bacteria quenched the fluorescence of the composite differently, making it possible to distinguish between the two. The TEM analysis showed interaction of the composite with bacteria without any apparent damage to the bacteria. The chi-square test established the accuracy of the method. Quick, non-specific and highly sensitive detection of bacteria over a broad range of logarithmic dilutions within a short span of time demonstrates the potential of this method as an alternative to conventional methods.Rapid, simple and sensitive detection of bacterial contamination is critical for safeguarding public health and the environment. Herein, we report an easy method of detection as well as enumeration of the bacterial cell number on the basis of fluorescence quenching of a non-antibacterial fluorescent nanocomposite, consisting of paracetamol dimer (PD) and Au nanoparticles (NPs), in the presence of bacteria. The composite was synthesized by reaction of paracetamol (p-hydroxyacetanilide) with HAuCl4. The Au NPs of the composite were characterized using UV-Vis spectroscopy, transmission electron microscopy (TEM), X-ray diffraction and selected area electron diffraction analysis. The paracetamol dimer in the composite showed emission peak at 435 nm when excited at 320 nm. The method successfully detected six bacterial strains with a sensitivity of 100 CFU mL-1. The Gram-positive and Gram-negative bacteria quenched the fluorescence of the composite differently, making it possible to distinguish between the two. The TEM analysis showed interaction of the composite with bacteria without any apparent damage to the bacteria. The chi-square test established the accuracy of the method. Quick, non-specific and highly sensitive detection of bacteria over a broad range of logarithmic dilutions within a short span of time demonstrates the potential of this method as an alternative to conventional methods. Electronic supplementary information (ESI) available. See DOI: 10.1039/c2nr11837h

Laboratory plant study on the melting process of asbestos waste

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

Sakai, Shinichi; Terazono, Atsushi; Takatsuki, Hiroshi

The melting process was studied as a method of changing asbestos into non-hazardous waste and recovering it as a reusable resource. In an initial effort, the thermal behaviors of asbestos waste in terms of physical and chemical structure have been studied. Then, 10 kg/h-scale laboratory plant experiments were carried out. By X-ray diffraction analysis, the thermal behaviors of sprayed-on asbestos waste revealed that chrysotile asbestos waste change in crystal structure at around 800 C, and becomes melted slag, mainly composed of magnesium silicate, at around 1,500 C. Laboratory plant experiments on the melting process of sprayed-on asbestos have shown thatmore » melted slag can be obtained. X-ray diffraction analysis of the melted slag revealed crystal structure change, and SEM analysis showed the slag to have a non-fibrous form. And more, TEM analysis proved the very high treatment efficiency of the process, that is, reduction of the asbestos content to 1/10{sup 6} as a weight basis. These analytical results indicate the effectiveness of the melting process for asbestos waste treatment.« less

A simple and low temperature process for super-hydrophilic rutile TiO 2 thin films growth

NASA Astrophysics Data System (ADS)

Mane, R. S.; Joo, Oh-Shim; Min, Sun-Ki; Lokhande, C. D.; Han, Sung-Hwan

2006-11-01

We investigate an environmentally friendly aqueous solution system for rutile TiO2 violet color nanocrystalline thin films growth on ITO substrate at room temperature. Film shows considerable absorption in visible region with excitonic maxima at 434 nm. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED), UV-vis, water surface contact angle and energy dispersive X-ray analysis (EDX) techniques in addition to actual photo-image that shows purely rutile phase of TiO2 with violet color, super-hydrophilic and densely packed nanometer-sized spherical grains of approximate diameter 3.15 ± 0.4 nm, characterize the films. Band gap energy of 4.61 eV for direct transition was obtained for the rutile TiO2 films. Film surface shows super-hydrophilic behavior, as exhibited water contact angle was 7°. Strong visible absorption (not due to chlorine) leaves future challenge to use these films in extremely thin absorber (ETA) solar cells.

Synthesis of silver nanoparticles using leaves of Catharanthus roseus Linn. G. Don and their antiplasmodial activities

PubMed Central

Ponarulselvam, S; Panneerselvam, C; Murugan, K; Aarthi, N; Kalimuthu, K; Thangamani, S

2012-01-01

Objective To develop a novel approach for the green synthesis of silver nanoparticles using aqueous leaves extracts of Catharanthus roseus (C. roseus) Linn. G. Don which has been proven active against malaria parasite Plasmodium falciparum (P. falciparum). Methods Characterizations were determined by using ultraviolet-visible (UV-Vis) spectrophotometry, scanning electron microscopy (SEM), energy dispersive X-ray and X-ray diffraction. Results SEM showed the formation of silver nanoparticles with an average size of 35–55 nm. X-ray diffraction analysis showed that the particles were crystalline in nature with face centred cubic structure of the bulk silver with the broad peaks at 32.4, 46.4 and 28.0. Conclusions It can be concluded that the leaves of C. roseus can be good source for synthesis of silver nanoparticle which shows antiplasmodial activity against P. falciparum. The important outcome of the study will be the development of value added products from medicinal plants C. roseus for biomedical and nanotechnology based industries. PMID:23569974

Thermoluminescence (TL) properties and x-ray diffraction (XRD) analysis of high purity CaSO4:Dy TL material

NASA Astrophysics Data System (ADS)

Kamarudin, Nadira; Abdullah, Wan Saffiey Wan; Hamid, Muhammad Azmi Abdul; Dollah, Mohd Taufik

2014-09-01

This paper presents the characterization and TL properties of dysprosium (Dy) doped calcium sulfate (CaSO4) TL material produced by co-precipitation technique with 0.5mol% concentration of dopant. The morphology of the produced TL material was studied using scanning electron microscope (SEM) and the micrograph shows that rectangular parallelepiped shaped crystal with the average of 150 μm in length were produced. The crystallinity of the produced powder was studied using x-ray powder diffraction (XRD). The XRD spectra show that the TL material produced is high purity anhydrite CaSO4 with average crystallite size of 74 nm with orthorhombic crystal system. The TL behavior of produced CaSO4:Dy was studied using a TLD reader after exposure to gamma ray by Co60 source with the doses of 1,5 and 10 Gy. The glow curve shows linear response with glow peak around 230°C which is desired development in the field of radiation dosimetry.

Preparation, Physical-Chemical Characterization, and Cytocompatibility of Polymeric Calcium Phosphate Cements

PubMed Central

Khashaba, Rania M.; Moussa, Mervet; Koch, Christopher; Jurgensen, Arthur R.; Missimer, David M.; Rutherford, Ronny L.; Chutkan, Norman B.; Borke, James L.

2011-01-01

Aim. Physicochemical mechanical and in vitro biological properties of novel formulations of polymeric calcium phosphate cements (CPCs) were investigated. Methods. Monocalcium phosphate, calcium oxide, and synthetic hydroxyapatite were combined with either modified polyacrylic acid, light activated polyalkenoic acid, or polymethyl vinyl ether maleic acid to obtain Types I, II, and III CPCs. Setting time, compressive and diametral strength of CPCs was compared with zinc polycarboxylate cement (control). Specimens were characterized using X-ray diffraction, scanning electron microscopy, and infrared spectroscopy. In vitro cytotoxicity of CPCs and control was assessed. Results. X-ray diffraction analysis showed hydroxyapatite, monetite, and brushite. Acid-base reaction was confirmed by the appearance of stretching peaks in IR spectra of set cements. SEM revealed rod-like crystals and platy crystals. Setting time of cements was 5–12 min. Type III showed significantly higher strength values compared to control. Type III yielded high biocompatibility. Conclusions. Type III CPCs show promise for dental applications. PMID:21941551

Energy balance in apodized diffractive multifocal intaocular lenses

NASA Astrophysics Data System (ADS)

Alba-Bueno, Francisco; Vega, Fidel; Millán, María S.

2011-08-01

The energy distribution between the distance and near images formed in a model eye by three different apodized diffractive multifocal intraocular lenses (IOLs) is experimentally determined in an optical bench. The model eye has an artificial cornea with positive spherical aberration (SA) similar to human cornea. The level of SA upon the IOL, which is pupil size dependent, is controlled using a Hartmann-Shack wave sensor. The energy of the distance and near images as a function of the pupil size is experimentally obtained from image analysis. All three IOLs have the same base refractive power (20D) but different designs (aspheric, spherical) and add powers (+4.0 D, +3.0 D). The results show that in all the cases, the energy efficiency of the distance image decreases for large pupils, in contrast with the theoretical and simulated results that only consider the diffractive profile of the lens. As for the near image, since the diffractive zone responsible for the formation of this image has the same apodization factor in the spherical and aspheric lenses and the apertures involved are small (and so the level of SA), the results turn out to be similar for all the three IOL designs.

Neutron diffraction study of the martensitic transformation and chemical order in Heusler alloy Ni 1.91Mn 1.29Ga 0.8

DOE PAGES

Ari-Gur, Pnina; Garlea, Vasile O.; Cao, Huibo; ...

2015-11-05

In this study, Heusler alloys of Ni-Mn-Ga compositions demonstrate ferromagnetic shape memory effect in the martensitic state. The transformation temperature and the chemical order depend strongly on the composition. In the current work, the structure and chemical order of the martensitic phase of Ni 1.91Mn 1.29Ga 0.8 were studied using neutron diffraction; the diffraction pattern was refined using the FullProf software. It was determined that the structural transition occurs around 330 K. At room temperature, 300 K, which is below the martensite transformation temperature, all the Bragg reflections can be described by a monoclinic lattice with a symmetry of spacemore » group P 1 2/m 1 and lattice constants of a = 4.23047(7) [Å], b = 5.58333(6) [Å], c = 21.0179(2) [Å], beta = 90.328(1). The chemical order is of critical importance in these alloys, and it was previously studied at 363 K. Analysis of the neutron diffraction in the monoclinic phase shows that the chemical order is maintained during the martensitic transformation.« less

Publications - GMC 95 | Alaska Division of Geological & Geophysical Surveys

Science.gov Websites

DGGS GMC 95 Publication Details Title: X-ray diffraction analysis of seven core samples from the information. Bibliographic Reference Bergman, S.C., and Stuart, C.J., 1988, X-ray diffraction analysis of

Effect of precursors condition on the structural morphology of synthesized GaN

NASA Astrophysics Data System (ADS)

Muzammil, P.; Basha, S. Munawar; Muhammad, G. Shakil

2018-05-01

GaN nanostructures were synthesized using different mole concentration of precursor composing of gallium nitrate and PVP by sol-gel method. The structural analysis using X-ray diffraction shows the wurtzite form of GaN nanostructure, also it observed that the concentration of precursor play a vital role in structural quality as FWHM increase for higher concentration. From the SEM image it observed that for 0.25 and 0.5 M concentration the honey bee and nanorod structure were obtained. The micro-Raman analysis shows a strong E2H peak of GaN nanostructure.

X-Ray diffraction, spectroscopy and thermochemical characterization of the pharmaceutical paroxetine nitrate salt

NASA Astrophysics Data System (ADS)

Carvalho, Paulo S.; de Melo, Cristiane C.; Ayala, Alejandro P.; Ellena, Javier

2016-08-01

A comprehensive solid state study of Paroxetine nitrate hydrate, (PRX+·NO3-)H2O, is reported. This salt was characterized by a combination of methods, including Single crystal X-ray diffraction, Thermal analysis, Fourier transform infrared spectroscopy (FTIR) and Solubility measurements. (PRX+·NO3-)H2O crystallizes in the monoclinic C2 space group (Z‧ = 1) and its packing was analyzed in details, showing that the main supramolecular motif consists in a C22(4) chain formed by charge-assisted N+-H⋯O- hydrogen bonds. The salt formation and conformation features were also accuracy established via FTIR spectra. In comparison with the pharmaceutical approved (PRX+ṡCl-)ṡ0.5H2O, (PRX+ṡNO3-)ṡH2O showed a decrease of 24 °C in the drug melting peak and a slight reduction in its water solubility value.

Biosynthesis of Cu, ZVI, and Ag nanoparticles using Dodonaea viscosa extract for antibacterial activity against human pathogens

NASA Astrophysics Data System (ADS)

Kiruba Daniel, S. C. G.; Vinothini, G.; Subramanian, N.; Nehru, K.; Sivakumar, M.

2013-01-01

Biosynthesis of copper, zero-valent iron (ZVI), and silver nanoparticles using leaf extract of Dodonaea viscosa has been investigated in this report. There are no additional surfactants/polymers used as capping or reducing agents for these syntheses. The synthesized nanoparticles were characterized by UV-Vis spectroscopy, X-ray diffraction, atomic force microscopy, and high-resolution transmission electron microscopy. The phase analysis was performed using selected area electron diffraction. The pH dependence of surface plasmon resonance and subsequent size variation has been determined. The synthesized nanoparticles showed spherical morphology and the average size of 29, 27, and 16 nm for Cu, ZVI, and Ag nanoparticles, respectively. Finally, biosynthesized Cu, ZVI, and Ag nanoparticles were tested against human pathogens viz. Gram-negative Escherichia coli, Klebsiella pneumonia, Pseudomonas fluorescens and Gram-positive Staphylococcus aureus and Bacillus subtilis, and showed good antimicrobial activity.

Symmetry and charge order in Fe2OBO3 studied through polarized resonant x-ray diffraction

NASA Astrophysics Data System (ADS)

Bland, S. R.; Angst, M.; Adiga, S.; Scagnoli, V.; Johnson, R. D.; Herrero-Martín, J.; Hatton, P. D.

2010-09-01

Bond valence sum calculations have previously suggested that iron oxyborate exhibits charge order of the Fe ions with integer 2+/3+ valence states. Meanwhile transition metal oxides typically show much smaller, fractional charge disproportionations. Using resonant x-ray diffraction at the iron K edge, we find resonant features which are much larger than those ordinarily observed in charge ordered oxides. Simulations were subsequently performed using a cluster-based, monoelectronic code. The nanoscale domain structure prevents precise fitting; nevertheless the simulations confirm the diagonal charge order symmetry, as well as the unusually large charge disproportionation. We have demonstrated the conversion of linearly to nonlinearly polarized light and vice versa through full polarization analysis. Simulations show that this effect principally results from interference between the isotropic and anisotropic scattering terms. This mechanism is likely to account for similar observations in alternative systems.

Micro X-ray diffraction analysis of thin films using grazing-exit conditions.

PubMed

Noma, T; Iida, A

1998-05-01

An X-ray diffraction technique using a hard X-ray microbeam for thin-film analysis has been developed. To optimize the spatial resolution and the surface sensitivity, the X-ray microbeam strikes the sample surface at a large glancing angle while the diffracted X-ray signal is detected with a small (grazing) exit angle. Kirkpatrick-Baez optics developed at the Photon Factory were used, in combination with a multilayer monochromator, for focusing X-rays. The focused beam size was about 10 x 10 micro m. X-ray diffraction patterns of Pd, Pt and their layered structure were measured. Using a small exit angle, the signal-to-background ratio was improved due to a shallow escape depth. Under the grazing-exit condition, the refraction effect of diffracted X-rays was observed, indicating the possibility of surface sensitivity.

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

Zhao, Haishuang; Krysiak, Yaşar; Hoffmann, Kristin

The crystal structure and disorder phenomena of Al{sub 4}B{sub 2}O{sub 9}, an aluminum borate from the mullite-type family, were studied using automated diffraction tomography (ADT), a recently established method for collection and analysis of electron diffraction data. Al{sub 4}B{sub 2}O{sub 9}, prepared by sol-gel approach, crystallizes in the monoclinic space group C2/m. The ab initio structure determination based on three-dimensional electron diffraction data from single ordered crystals reveals that edge-connected AlO{sub 6} octahedra expanding along the b axis constitute the backbone. The ordered structure (A) was confirmed by TEM and HAADF-STEM images. Furthermore, disordered crystals with diffuse scattering along themore » b axis are observed. Analysis of the modulation pattern implies a mean superstructure (AAB) with a threefold b axis, where B corresponds to an A layer shifted by ½a and ½c. Diffraction patterns simulated for the AAB sequence including additional stacking disorder are in good agreement with experimental electron diffraction patterns. - Graphical abstract: Crystal structure and disorder phenomena of B-rich Al{sub 4}B{sub 2}O{sub 9} studied by automated electron diffraction tomography (ADT) and described by diffraction simulation using DISCUS. - Highlights: • Ab-initio structure solution by electron diffraction from single nanocrystals. • Detected modulation corresponding mainly to three-fold superstructure. • Diffuse diffraction streaks caused by stacking faults in disordered crystals. • Observed streaks explained by simulated electron diffraction patterns.« less

Analysis of the role of diffraction in topographic site effects using boundary element techniques

NASA Astrophysics Data System (ADS)

Gomez, Juan; Restrepo, Doriam; Jaramillo, Juan; Valencia, Camilo

2013-10-01

The role played by the diffraction field on the problem of seismic site effects is studied. For that purpose we solve and analyze simple scattering problems under P and SV in-plane wave assumptions, using two well known direct boundary-element-based numerical methods. After establishing the difference between scattered and diffracted motions, and introducing the concept of artificious and physically based incoming fields, we obtain the amplitude of the Fourier spectra for the diffracted part of the response: this is achieved after establishing the connection between the spatial distribution of the transfer function over the studied simple topographies and the diffracted field. From the numerical simulations it is observed that this diffracted part of the response is responsible for the amplification of the surface ground motions due to the geometric effect. Furthermore, it is also found that the diffraction field sets in a fingerprint of the topographic effect in the total ground motions. These conclusions are further supported by observations in the time-domain in terms of snapshots of the propagation patterns over the complete computational model. In this sense the geometric singularities are clearly identified as sources of diffraction and for the considered range of dimensionless frequencies it is evident that larger amplifications are obtained for the geometries containing a larger number of diffraction sources thus resulting in a stronger topographic effect. The need for closed-form solutions of canonical problems to construct a robust analysis method based on the diffraction field is identified.

Resonance surface plasmon spectroscopy by tunable enhanced light transmission through nanostructured gratings and thin films

NASA Astrophysics Data System (ADS)

Yeh, Wei-Hsun

Surface plasmon resonance (SPR) is a powerful tool in probing interfacial events in that any changes of effective refractive index in the interface directly impact the behavior of surface plasmons, an electromagnetic wave, travelling along the interface. Surface plasmons (SPs) are generated only if the momemtum of incident light matches that of SPs in the interface. This thesis focuses on tuning the behavior of SPs by changing the topology of diffraction gratings, monitoring the thickness of thin films by diffraction gratings, and use of dispersion images to analyze complex optical responses of SPs through diffraction gratings. Chapter 1 covers the background/principle of SPR, comprehensive literature review, sensor applications, control of SPR spectral responses, and sensitivity of SPR. In Chapter 2, we illustrate a chirped grating with varying surface topology along its spatial position. We demonstrated that the features of nanostructure such as pitch and amplitude significantly impact the behavior of enhanced transmission. In addition, we also illustrate the sensing application of chirped grating and the results indicate that the chirped grating is a sensitive and information rich SPR platform. In chapter 3, we used a commercial DVD diffraction grating as a SPR coupler. A camera-mounted microscope with Bertrend lens attachment is used to observe the enhanced transmission. We demonstrate that this system can monitor the SPR responses and track the thickness of a silicon monoxide film without using a spectrophotometer. Surface plasmons are a result of collective oscillation of free electrons in the metal/dielectric interface. Thus, the interaction of SPs with delocalized electrons from molecular resonance is complex. In chapter 4, we perform both experimental and simulation works to address this complex interaction. Detailed examination and analysis show nontypical SPR responses. For p-polarized light, a branch of dispersion curve and quenching of SPs in the Q band of zinc phthalocyanine are observed. For both p- and s-polarized light, additional waveguided modes are observed and the wavelength from different guided modes are dispersed. Diffraction gratings can provide complicated optical information about SPs. Both front side (air/metal) and back side (metal/substrate) provide SPR signals simultaneously. In chapter 5, we use dispersion images to analyze the complicated optical responses of SPR from an asymmetrical diffraction grating consisting of three layers (air/gold/polycarbonate). We illustrate that clear identification of SPR responses from several diffraction orders at front side and back side can be achieved by the use of dispersion images. Theoretical prediction and experimental results show consistency. We also show that only the behavior of SPs from the front side is impacted by the deposition of Langmuir-Blodgett dielectric films. In chapter 6, we construct a diffraction grating that has a fixed pitch and several amplitudes on its surface by using interference lithography. The purpose of this work is to examine how the amplitude impacts the behavior of transmission peaks. Different amplitudes are successfully fabricated by varying development time in the lithography process. We observed that largest (optimized) enhanced transmission peak shows as the amplitude approach a critical value. Transmission is not maximized below or beyond a critical amplitude. We also found that transmission enhancements are strongly affected by the diffraction efficiencies. A maximum enhancement is observed as diffraction efficiency is largest where amplitude reaches the critical value. The experimental results are then compared to the simulation. (Abstract shortened by UMI.)

Publications - GMC 361 | Alaska Division of Geological & Geophysical

Science.gov Websites

DGGS GMC 361 Publication Details Title: X-ray Diffraction Analysis of: Drew Point #1, East Simpson Test , 2009, X-ray Diffraction Analysis of: Drew Point #1, East Simpson Test Well #1, East Simpson #2

Publications - GMC 41 | Alaska Division of Geological & Geophysical Surveys

Science.gov Websites

DGGS GMC 41 Publication Details Title: X-ray diffraction clay mineralogy analysis of core samples from Unknown, [n.d.], X-ray diffraction clay mineralogy analysis of core samples from Mobil West Staines State

Fabrication of Mesoporous Silica/Alumina Hybrid Membrane Film Nanocomposites using Template Sol-Gel Synthesis of Amphiphilic Triphenylene

NASA Astrophysics Data System (ADS)

Lintang, H. O.; Jalani, M. A.; Yuliati, L.; Salleh, M. M.

2017-05-01

Herein we reported that by introducing a one-dimensional (1D) substrate with a porous structure such as anodic aluminum oxide (AAO) membrane, mesoporous silica/alumina hybrid nanocomposites were successfully fabricated by using amphiphilic triphenylene (TPC10TEG) as a template in sol-gel synthesis (TPC10TEG/silicahex). For the optical study of the nanocomposites, TPC10TEG/silicahex showed absorption peak at 264 nm due to the ordered and long-range π-π stacking of the disc-like aromatic triphenylene core. Moreover, the hexagonal arrangement of TPC10TEG/silicahex was proven based on their diffraction peaks of d 100 and d 200 at 2θ = 2.52° and 5.04° and images of transmission electron microscopy (TEM), respectively. For fabrication of mesoporous silica/alumina hybrid membrane, TPC10TEG/silicahex was drop-casted onto AAO membrane for penetration into the porous structure via gravity. X-ray diffraction (XRD) analysis on the resulted hybrid nanocomposites showed that the diffraction peaks of d 100 and d 200 of TPC10TEG/silicahex were still preserved, indicating that the hexagonal arrangements of mesoporous silica were maintained even on AAO substrate. The morphology study on the hybrid nanocomposites using TEM, scanning electron microscope (SEM) and field emission scanning electron microscope (FE-SEM) showed the successful filling of most AAO channels with the TPC10TEG/silicahex nanocomposites.

Dynamic diffraction artefacts in Bragg coherent diffractive imaging

DOE PAGES

Hu, Wen; Huang, Xiaojing; Yan, Hanfei

2018-02-01

This article reports a theoretical study on the reconstruction artefacts in Bragg coherent diffractive imaging caused by dynamical diffraction effects. It is shown that, unlike the absorption and refraction effects that can be corrected after reconstruction, dynamical diffraction effects have profound impacts on both the amplitude and the phase of the reconstructed complex object, causing strong artefacts. At the dynamical diffraction limit, the reconstructed shape is no longer correct, as a result of the strong extinction effect. Simulations for hemispherical particles of different sizes show the type, magnitude and extent of the dynamical diffraction artefacts, as well as the conditionsmore » under which they are negligible.« less

Dynamic diffraction artefacts in Bragg coherent diffractive imaging.

PubMed

Hu, Wen; Huang, Xiaojing; Yan, Hanfei

2018-02-01

This article reports a theoretical study on the reconstruction artefacts in Bragg coherent diffractive imaging caused by dynamical diffraction effects. It is shown that, unlike the absorption and refraction effects that can be corrected after reconstruction, dynamical diffraction effects have profound impacts on both the amplitude and the phase of the reconstructed complex object, causing strong artefacts. At the dynamical diffraction limit, the reconstructed shape is no longer correct, as a result of the strong extinction effect. Simulations for hemispherical particles of different sizes show the type, magnitude and extent of the dynamical diffraction artefacts, as well as the conditions under which they are negligible.

Dynamic diffraction artefacts in Bragg coherent diffractive imaging

PubMed Central

Yan, Hanfei

2018-01-01

This article reports a theoretical study on the reconstruction artefacts in Bragg coherent diffractive imaging caused by dynamical diffraction effects. It is shown that, unlike the absorption and refraction effects that can be corrected after reconstruction, dynamical diffraction effects have profound impacts on both the amplitude and the phase of the reconstructed complex object, causing strong artefacts. At the dynamical diffraction limit, the reconstructed shape is no longer correct, as a result of the strong extinction effect. Simulations for hemispherical particles of different sizes show the type, magnitude and extent of the dynamical diffraction artefacts, as well as the conditions under which they are negligible. PMID:29507549

Double layer zinc-UDP coordination polymers: structure and properties.

PubMed

Qiu, Qi-Ming; Gu, Leilei; Ma, Hongwei; Yan, Li; Liu, Minghua; Li, Hui

2018-05-17

A homochiral Zn-UDP coordination polymer with an alternating parallel ABAB sequence was constructed and studied by X-ray single crystal diffraction analysis. Its crystal structure shows that there are potentially open sites in the 2D layers. The activation of the sites makes the coordination polymer a fluorescent sensor for novel heterogeneous detection of amino acids.

Beyond a phenomenological description of magnetostriction

DOE PAGES

Reid, A. H.; Shen, X.; Maldonado, P.; ...

2018-01-26

Magnetostriction, the strain induced by a change in magnetization, is a universal effect in magnetic materials. Owing to the difficulty in unraveling its microscopic origin, it has been largely treated phenomenologically. Here in this paper, we show how the source of magnetostriction—the underlying magnetoelastic stress—can be separated in the time domain, opening the door for an atomistic understanding. X-ray and electron diffraction are used to separate the sub-picosecond spin and lattice responses of FePt nanoparticles. Following excitation with a 50-fs laser pulse, time-resolved X-ray diffraction demonstrates that magnetic order is lost within the nanoparticles with a time constant of 146more » fs. Ultrafast electron diffraction reveals that this demagnetization is followed by an anisotropic, three-dimensional lattice motion. Analysis of the size, speed, and symmetry of the lattice motion, together with ab initio calculations accounting for the stresses due to electrons and phonons, allow us to reveal the magnetoelastic stress generated by demagnetization.« less

Depth profiling of ion-induced damage in D9 alloy using X-ray diffraction

NASA Astrophysics Data System (ADS)

Dey, S.; Gayathri, N.; Mukherjee, P.

2018-04-01

The ion-induced depthwise damage profile in 35 MeV α-irradiated D9 alloy samples with doses of 5 × 1015 He2+/cm2, 6.4 × 1016 He2+/cm2 and 2 × 1017 He2+/cm2 has been assessed using X-ray diffraction technique. The microstructural characterisation has been done along the depth from beyond the stopping region (peak damage region) to the homogeneous damage region (surface) as simulated from SRIM. The parameters such as domain size and microstrain have been evaluated using two different X-ray diffraction line profile analysis techniques. The results indicate that at low dose the damage profile shows a prominent variation as a function of depth but, with increasing dose, it becomes more homogeneous along the depth. This suggests that enhanced defect diffusion and their annihilation in pre-existing and newly formed sinks play a significant role in deciding the final microstructure of the irradiated sample as a function of depth.

High resolution x-ray diffraction analysis of annealed low-temperature gallium arsenide

NASA Astrophysics Data System (ADS)

Matyi, R. J.; Melloch, M. R.; Woodall, J. M.

1992-05-01

High resolution x-ray diffraction methods have been used to characterize GaAs grown at low substrate temperatures by molecular beam epitaxy and to examine the effects of post-growth annealing on the structure of the layers. Double crystal rocking curves from the as-deposited epitaxial layer show well-defined interference fringes, indicating a high level of structural perfection despite the presence of excess arsenic. Annealing at temperatures from 700 to 900 °C resulted in a decrease in the perpendicular lattice mismatch between the GaAs grown at low temperature and the substrate from 0.133% to 0.016% and a decrease (but not total elimination) of the visibility of the interference fringes. Triple-crystal diffraction scans around the 004 point in reciprocal space exhibited an increase in the apparent mosaic spread of the epitaxial layer with increasing anneal temperature. The observations are explained in terms of the growth of arsenic precipitates in the epitaxial layer.

Coherent convergent-beam time-resolved X-ray diffraction

PubMed Central

Spence, John C. H.; Zatsepin, Nadia A.; Li, Chufeng

2014-01-01

The use of coherent X-ray lasers for structural biology allows the use of nanometre diameter X-ray beams with large beam divergence. Their application to the structure analysis of protein nanocrystals and single particles raises new challenges and opportunities. We discuss the form of these coherent convergent-beam (CCB) hard X-ray diffraction patterns and their potential use for time-resolved crystallography, normally achieved by Laue (polychromatic) diffraction, for which the monochromatic laser radiation of a free-electron X-ray laser is unsuitable. We discuss the possibility of obtaining single-shot, angle-integrated rocking curves from CCB patterns, and the dependence of the resulting patterns on the focused beam coordinate when the beam diameter is larger or smaller than a nanocrystal, or smaller than one unit cell. We show how structure factor phase information is provided at overlapping interfering orders and how a common phase origin between different shots may be obtained. Their use in refinement of the phase-sensitive intensity between overlapping orders is suggested. PMID:24914153

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

Ari-Gur, Pnina; Garlea, Vasile O.; Cao, Huibo

In this study, Heusler alloys of Ni-Mn-Ga compositions demonstrate ferromagnetic shape memory effect in the martensitic state. The transformation temperature and the chemical order depend strongly on the composition. In the current work, the structure and chemical order of the martensitic phase of Ni 1.91Mn 1.29Ga 0.8 were studied using neutron diffraction; the diffraction pattern was refined using the FullProf software. It was determined that the structural transition occurs around 330 K. At room temperature, 300 K, which is below the martensite transformation temperature, all the Bragg reflections can be described by a monoclinic lattice with a symmetry of spacemore » group P 1 2/m 1 and lattice constants of a = 4.23047(7) [Å], b = 5.58333(6) [Å], c = 21.0179(2) [Å], beta = 90.328(1). The chemical order is of critical importance in these alloys, and it was previously studied at 363 K. Analysis of the neutron diffraction in the monoclinic phase shows that the chemical order is maintained during the martensitic transformation.« less

Image contrast of diffraction-limited telescopes for circular incoherent sources of uniform radiance

NASA Technical Reports Server (NTRS)

Shackleford, W. L.

1980-01-01

A simple approximate formula is derived for the background intensity beyond the edge of the image of uniform incoherent circular light source relative to the irradiance near the center of the image. The analysis applies to diffraction-limited telescopes with or without central beam obscuration due to a secondary mirror. Scattering off optical surfaces is neglected. The analysis is expected to be most applicable to spaceborne IR telescopes, for which diffraction can be the major source of off-axis response.

Synthetic aspects, spectral, thermal studies and antimicrobial screening on bis(N,N-dimethyldithiocarbamato-S,S‧)antimony(III) complexes with oxo or thio donor ligands

NASA Astrophysics Data System (ADS)

Chauhan, H. P. S.; Carpenter, Jaswant; Joshi, Sapana

2014-09-01

The bis(N,N-dimethyldithiocarbamato-S,S‧)antimony(III) complexes have been obtained by the reaction of chloro bis(N,N-dimethyldithiocarbamato-S,S‧)antimony(III) with corresponding oxo or thio donor ligands such as sodium benzoate 1, sodium thioglycolate 2, phenol 3, sodium 1-propanethiolate 4, potassium thioacetate 5, sodium salicylate 6, ethane-1,2-dithiolate 7 and disodium oxalate 8. These complexes have been characterized by the physicochemical [melting point, molecular weight determination and elemental analysis (C, H, N, S and Sb)], spectral [UV-Visible, FT-IR, far IR, NMR (1H and 13C)], thermogravimetric (TG & DTA) analysis, ESI-Mass and powder X-ray diffraction studies. Thermogravimetric analysis of the complexes confirmed the final decomposition product as highly pure antimony sulfide (Sb2S3) and powder X-ray diffraction studies show that the complexes are in lower symmetry with monoclinic crystal lattice and nano-ranged particle size (11.51-20.82 nm). The complexes have also been screened against some bacterial and fungal strains for their antibacterial and antifungal activities and compared with standard drugs. These show that the complexes have greater activities against some human pathogenic bacteria and fungi than the activities of standard drugs.

Photocatalytic study and superparamagnetic nature of Zn-doped MgFe2O4 colloidal size nanocrystals prepared by solvothermal reflux method.

PubMed

Manohar, A; Krishnamoorthi, C

2017-08-01

Biocompatible Mg 1-x Zn x Fe 2 O 4 (x=0.2, 0.4, 0.5, 0.6 & 0.8) nanoparticles were synthesized by solvothermal reflux method. All compounds were crystallized in cubic spinel structure with slightly enhance of lattice parameter with biocompatible substituent Zn 2+ concentration. All compounds were shown spherical geometry with average particle diameter is around 12nm (colloidal size). The spinel structure formation was confirmed by X-ray diffraction,electron diffraction, infrared, Raman shift measurements. Infrared analysis shows oleic acid coating on the surface of nanoparticles and TGA analysis shows that oleic acid desorbs from nanoparticle by decomposition at around 400°C. UV-Vis-NIR spectra show all the compounds show energy band gap in the semiconductor range (≈ 1.9eV). All compounds show superparamagnetic characteristics at room temperature with enhanced saturated mass magnetization (M s ) with Zn 2+ concentration up to x=0.5 and then reduces with further enhance of x up to 0.8. The M s changes were ascribed to occupation of Zn 2+ at tetrahedral sites and proportional enhance of Fe 3+ at octahedral sites. The enhanced Fe 3+ concentration at octahedral sublattice leads to formation Fe 3+ -O 2- -Fe 3+ networks which favor antiferromagnetic interactions due to superexchange phenomenon. Photocatalytic activity of all compounds were studied through methylene blue (MB) degradation analysis. All compounds show ≈ 96% degradation of MB upon 70min irradiation of light on photoreactor vessel. In addition, photocatalytic activity (degradation efficiency) enhances with Zn 2+ concentration in MgFe 2 O 4 . The Zn 2+ substitution enhances both M s and photocatalytic activity biocompatible of MgFe 2 O 4 nanoparticles. Copyright © 2017. Published by Elsevier B.V.

Texture and phase analysis of deformed SUS304 by using HIPPO

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

Takajo, Shigehiro; Vogel, Sven C.

2016-11-15

These slides represent the author's research activity at Los Alamos National Laboratory (LANL), which is about texture and phase analysis of deformed SUS304 by using HIPPO. The following topics are covered: diffraction histogram at each sample position, diffraction histogram (all bank data averaged), possiblity of ε-phase, MAUD analysis with including ε-phase.

Single step synthesis of nanostructured boron nitride for boron neutron capture therapy

NASA Astrophysics Data System (ADS)

Singh, Bikramjeet; Singh, Paviter; Kumar, Manjeet; Thakur, Anup; Kumar, Akshay

2015-05-01

Nanostructured Boron Nitride (BN) has been successfully synthesized by carbo-thermic reduction of Boric Acid (H3BO3). This method is a relatively low temperature synthesis route and it can be used for large scale production of nanostructured BN. The synthesized nanoparticles have been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and differential thermal analyzer (DTA). XRD analysis confirmed the formation of single phase nanostructured Boron Nitride. SEM analysis showed that the particles are spherical in shape. DTA analysis showed that the phase is stable upto 900 °C and the material can be used for high temperature applications as well boron neutron capture therapy (BNCT).

Spin-to-orbit conversion at acousto-optic diffraction of light: conservation of optical angular momentum.

PubMed

Skab, Ihor; Vlokh, Rostyslav

2012-04-01

Acousto-optic diffraction of light in optically active cubic crystals is analyzed from the viewpoint of conservation of optical angular momentum. It is shown that the availability of angular momentum in the diffracted optical beam can be necessarily inferred from the requirements of angular momentum conservation law. As follows from our analysis, a circularly polarized diffracted wave should bear an orbital angular momentum. The efficiency of the spin-to-orbit momentum conversion is governed by the efficiency of acousto-optic diffraction.

Coriandrum sativum mediated synthesis of silver nanoparticles and evaluation of their biological characteristics

NASA Astrophysics Data System (ADS)

Senthilkumar, N.; Aravindhan, V.; Ruckmani, K.; Vetha Potheher, I.

2018-05-01

Silver (Ag) nanoparticles (NPs) were prepared by percolated green synthesis method using Coriandrum sativum leaf, root, seed and stem extracts and reported its antibacterial activity. The synthesized Ag NPs were confirmed by UV–visible Spectroscopy, Powder x-ray Diffraction (PXRD), Fourier Transform Infra Red (FT-IR) Spectroscopy analyzes. The Maximum absorbance observed around 400–450 nm reveal the characteristic absorbance of Ag NPs. The Dynamic Light Scattering (DLS) analysis shows the stability of synthesized NPs with average size varying from 35 to 53 nm and also zeta potential stability varying from ‑20 to ‑30 mV. The cubic structure, crystalline nature and purity of the material was confirmed by powder x-ray diffraction studies. FT-IR spectrum shows the presence of various functional groups in the resultant material. The Field Emission Scanning Electron Microscopy (FESEM) image shows the surface morphology of the synthesized NPs and the Energy Dispersive x-ray Analysis (EDAX) confirms the presence of silver metal ions. The Coriandrum sativum aqueous extract exhibited excellent antimicrobial activity against Klebsiella pneumoniae (Gram -ve) bacteria. Numerous studies have been made previously in our field of study but optimization has not been carried out by both extract (different parts like leaf, root, seed and stem) and without addition of any external source such as chemicals, heat etc.

Quantitative assessment of copper proteinates used as animal feed additives using ATR-FTIR spectroscopy and powder X-ray diffraction (PXRD) analysis.

PubMed

Cantwell, Caoimhe A; Byrne, Laurann A; Connolly, Cathal D; Hynes, Michael J; McArdle, Patrick; Murphy, Richard A

2017-08-01

The aim of the present work was to establish a reliable analytical method to determine the degree of complexation in commercial metal proteinates used as feed additives in the solid state. Two complementary techniques were developed. Firstly, a quantitative attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopic method investigated modifications in vibrational absorption bands of the ligand on complex formation. Secondly, a powder X-ray diffraction (PXRD) method to quantify the amount of crystalline material in the proteinate product was developed. These methods were developed in tandem and cross-validated with each other. Multivariate analysis (MVA) was used to develop validated calibration and prediction models. The FTIR and PXRD calibrations showed excellent linearity (R 2  > 0.99). The diagnostic model parameters showed that the FTIR and PXRD methods were robust with a root mean square error of calibration RMSEC ≤3.39% and a root mean square error of prediction RMSEP ≤7.17% respectively. Comparative statistics show excellent agreement between the MVA packages assessed and between the FTIR and PXRD methods. The methods can be used to determine the degree of complexation in complexes of both protein hydrolysates and pure amino acids.

Structural and optical properties of glancing angle deposited In2O3 columnar arrays and Si/In2O3 photodetector

NASA Astrophysics Data System (ADS)

Mondal, A.; Shougaijam, B.; Goswami, T.; Dhar, J. C.; Singh, N. K.; Choudhury, S.; Chattopadhay, K. K.

2014-04-01

Ordered and perpendicular columnar arrays of In2O3 were synthesized on conducting ITO electrode by a simple glancing angle deposition (GLAD) technique. The as-deposited In2O3 columns were investigated by field emission gun-scanning electron microscope (FEG-SEM). The average length and diameter of the columns were estimated ˜400 nm and ˜100 nm, respectively. The morphology of the structure was examined by transmission electron microscopy (TEM). X-ray diffraction (XRD) analysis shows the polycrystalline nature of the sample which was verified by selective area electron diffraction (SAED) analysis. The growth mechanism and optical properties of the columns were also discussed. Optical absorption shows that In2O3 columns have a high band to band transition at ˜3.75 eV. The ultraviolet and green emissions were obtained from the In2O3 columnar arrays. The P-N junction was formed between In2O3 and P-type Si substrate. The GLAD synthesized In2O3 film exhibits low current conduction compared to In2O3 TF. However, the Si/GLAD-In2O3 detector shows ˜1.5 times enhanced photoresponsivity than that of Si/In2O3 TF.

Green synthesis and characterization of Carica papaya leaf extract coated silver nanoparticles through X-ray diffraction, electron microscopy and evaluation of bactericidal properties

PubMed Central

Banala, Rajkiran Reddy; Nagati, Veera Babu; Karnati, Pratap Reddy

2015-01-01

The evolution of nanotechnology and the production of nanomedicine from various sources had proven to be of intense value in the field of biomedicine. The smaller size of nanoparticles is gaining importance in research for the treatment of various diseases. Moreover the production of nanoparticles is eco-friendly and cost effective. In the present study silver nanoparticles were synthesized from Carica papaya leaf extract (CPL) and characterized for their size and shape using scanning electron microscopy and transmission electron microscopy, respectively. Fourier transform infrared spectroscopy (FTIR), Energy dispersive X-ray spectroscopy (EDS/EDX) and X-ray diffraction spectroscopy (XRD) were conducted to determine the concentration of metal ions, the shape of molecules. The bactericidal activity was evaluated using Luria Bertani broth cultures and the minimum inhibition concentration (MIC) and minimum bactericidal concentration (MBC) were estimated using turbidimetry. The data analysis showed size of 50–250 nm spherical shaped nanoparticles. The turbidimetry analysis showed MIC and MBC was >25 μg/mL against both Gram positive and Gram negative bacteria in Luria Bertani broth cultures. In summary the synthesized silver nanoparticles from CPL showed acceptable size and shape of nanoparticles and effective bactericidal activity. PMID:26288570

Green synthesis and characterization of Carica papaya leaf extract coated silver nanoparticles through X-ray diffraction, electron microscopy and evaluation of bactericidal properties.

PubMed

Banala, Rajkiran Reddy; Nagati, Veera Babu; Karnati, Pratap Reddy

2015-09-01

The evolution of nanotechnology and the production of nanomedicine from various sources had proven to be of intense value in the field of biomedicine. The smaller size of nanoparticles is gaining importance in research for the treatment of various diseases. Moreover the production of nanoparticles is eco-friendly and cost effective. In the present study silver nanoparticles were synthesized from Carica papaya leaf extract (CPL) and characterized for their size and shape using scanning electron microscopy and transmission electron microscopy, respectively. Fourier transform infrared spectroscopy (FTIR), Energy dispersive X-ray spectroscopy (EDS/EDX) and X-ray diffraction spectroscopy (XRD) were conducted to determine the concentration of metal ions, the shape of molecules. The bactericidal activity was evaluated using Luria Bertani broth cultures and the minimum inhibition concentration (MIC) and minimum bactericidal concentration (MBC) were estimated using turbidimetry. The data analysis showed size of 50-250 nm spherical shaped nanoparticles. The turbidimetry analysis showed MIC and MBC was >25 μg/mL against both Gram positive and Gram negative bacteria in Luria Bertani broth cultures. In summary the synthesized silver nanoparticles from CPL showed acceptable size and shape of nanoparticles and effective bactericidal activity.

Crystallographic Determination of Molecular Parameters for K2SiF6: A Physical Chemistry Laboratory Experiment.

ERIC Educational Resources Information Center

Loehlin, James H.; Norton, Alexandra P.

1988-01-01

Describes a crystallography experiment using both diffraction-angle and diffraction-intensity information to determine the lattice constant and a lattice independent molecular parameter, while still employing standard X-ray powder diffraction techniques. Details the method, experimental details, and analysis for this activity. (CW)

Computer-based classification of bacteria species by analysis of their colonies Fresnel diffraction patterns

NASA Astrophysics Data System (ADS)

Suchwalko, Agnieszka; Buzalewicz, Igor; Podbielska, Halina

2012-01-01

In the presented paper the optical system with converging spherical wave illumination for classification of bacteria species, is proposed. It allows for compression of the observation space, observation of Fresnel patterns, diffraction pattern scaling and low level of optical aberrations, which are not possessed by other optical configurations. Obtained experimental results have shown that colonies of specific bacteria species generate unique diffraction signatures. Analysis of Fresnel diffraction patterns of bacteria colonies can be fast and reliable method for classification and recognition of bacteria species. To determine the unique features of bacteria colonies diffraction patterns the image processing analysis was proposed. Classification can be performed by analyzing the spatial structure of diffraction patterns, which can be characterized by set of concentric rings. The characteristics of such rings depends on the bacteria species. In the paper, the influence of basic features and ring partitioning number on the bacteria classification, is analyzed. It is demonstrated that Fresnel patterns can be used for classification of following species: Salmonella enteritidis, Staplyococcus aureus, Proteus mirabilis and Citrobacter freundii. Image processing is performed by free ImageJ software, for which a special macro with human interaction, was written. LDA classification, CV method, ANOVA and PCA visualizations preceded by image data extraction were conducted using the free software R.

Diffraction analysis of customized illumination technique

NASA Astrophysics Data System (ADS)

Lim, Chang-Moon; Kim, Seo-Min; Eom, Tae-Seung; Moon, Seung Chan; Shin, Ki S.

2004-05-01

Various enhancement techniques such as alternating PSM, chrome-less phase lithography, double exposure, etc. have been considered as driving forces to lead the production k1 factor towards below 0.35. Among them, a layer specific optimization of illumination mode, so-called customized illumination technique receives deep attentions from lithographers recently. A new approach for illumination customization based on diffraction spectrum analysis is suggested in this paper. Illumination pupil is divided into various diffraction domains by comparing the similarity of the confined diffraction spectrum. Singular imaging property of individual diffraction domain makes it easier to build and understand the customized illumination shape. By comparing the goodness of image in each domain, it was possible to achieve the customized shape of illumination. With the help from this technique, it was found that the layout change would not gives the change in the shape of customized illumination mode.

High Strength and Ductility of Additively Manufactured 316L Stainless Steel Explained

NASA Astrophysics Data System (ADS)

Shamsujjoha, Md.; Agnew, Sean R.; Fitz-Gerald, James M.; Moore, William R.; Newman, Tabitha A.

2018-04-01

Structure-property relationships of an additively manufactured 316L stainless steel were explored. A scanning electron microscope and electron backscattered diffraction (EBSD) analysis revealed a fine cellular-dendritic (0.5 to 2 μm) substructure inside large irregularly shaped grains ( 100 μm). The cellular structure grows along the <100> crystallographic directions. However, texture analysis revealed that the main <100> texture component is inclined by 15 deg from the building direction. X-ray diffraction line profile analysis indicated a high dislocation density of 1 × 1015 m-2 in the as-built material, which correlates well with the observed EBSD microstructure and high-yield strength, via the traditional Taylor hardening equation. Significant variations in strain hardening behavior and ductility were observed for the horizontal (HB) and vertical (VB) built samples. Ductility of HB and VB samples measured 49 and 77 pct, respectively. The initial growth texture and subsequent texture evolution during tensile deformation are held responsible for the observed anisotropy. Notably, EBSD analysis of deformed samples showed deformation twins, which predominately form in the grains with <111> aligned parallel to the loading direction. The VB samples showed higher twinning activity, higher strain hardening rates at high strain, and therefore, higher ductility. Analysis of annealed samples revealed that the observed microstructures and properties are thermally stable, with only a moderate decrease in strength and very similar levels of ductility and anisotropy, compared with the as-built condition.

High Strength and Ductility of Additively Manufactured 316L Stainless Steel Explained

NASA Astrophysics Data System (ADS)

Shamsujjoha, Md.; Agnew, Sean R.; Fitz-Gerald, James M.; Moore, William R.; Newman, Tabitha A.

2018-07-01

Structure-property relationships of an additively manufactured 316L stainless steel were explored. A scanning electron microscope and electron backscattered diffraction (EBSD) analysis revealed a fine cellular-dendritic (0.5 to 2 μm) substructure inside large irregularly shaped grains ( 100 μm). The cellular structure grows along the <100> crystallographic directions. However, texture analysis revealed that the main <100> texture component is inclined by 15 deg from the building direction. X-ray diffraction line profile analysis indicated a high dislocation density of 1 × 1015 m-2 in the as-built material, which correlates well with the observed EBSD microstructure and high-yield strength, via the traditional Taylor hardening equation. Significant variations in strain hardening behavior and ductility were observed for the horizontal (HB) and vertical (VB) built samples. Ductility of HB and VB samples measured 49 and 77 pct, respectively. The initial growth texture and subsequent texture evolution during tensile deformation are held responsible for the observed anisotropy. Notably, EBSD analysis of deformed samples showed deformation twins, which predominately form in the grains with <111> aligned parallel to the loading direction. The VB samples showed higher twinning activity, higher strain hardening rates at high strain, and therefore, higher ductility. Analysis of annealed samples revealed that the observed microstructures and properties are thermally stable, with only a moderate decrease in strength and very similar levels of ductility and anisotropy, compared with the as-built condition.

The storage degradation of an 18650 commercial cell studied using neutron powder diffraction

NASA Astrophysics Data System (ADS)

Lee, Po-Han; Wu, She-huang; Pang, Wei Kong; Peterson, Vanessa K.

2018-01-01

Commercial 18650 lithium ion cells containing a blended positive electrode of layered LiNi0.5Mn0.3Co0.2O2 and spinel Li1.1Mn1.9O4 alongside a graphite negative electrode were stored at various depth-of-discharge (DoD) at 60 °C for 1, 2, 4, and 6 months. After storage, the cells were cycled at C/25 at 25 °C between 2.75 and 4.2 V for capacity determination and incremental capacity analysis (ICA). In addition to ICA analysis, the mechanism for capacity fade was investigated by combining the results of neutron powder diffraction under in-situ and operando conditions, in conjunction with post-mortem studies of the electrodes using synchrotron X-ray powder diffraction and inductively-coupled plasma optical emission spectroscopy. Among the cells, those stored at 25% DoD suffered the highest capacity fade due to their higher losses of active Li, NMC, and LMO than cells stored at other DoD. The cells stored at 0% DoD shows second high capacity fade because they exhibit the highest of active LMO and graphite anode among the stored cells and higher losses of active Li and NMC than cells stored at 50% DoD.

Structural and physical property study of sol-gel synthesized CoFe2-xHoxO4 nano ferrites

NASA Astrophysics Data System (ADS)

Patankar, K. K.; Ghone, D. M.; Mathe, V. L.; Kaushik, S. D.

2018-05-01

CoFe2-xHoxO4 (x = 0.00, 0.05, 0.10, 0.15, 0.20) ferrites were prepared by the suitably modified Sol-Gel technique. X-ray diffraction (XRD) analysis revealed that the substituted samples show phase pure formation till 10% substitution, which is far higher phase pure than the earlier reports. Upon further substitution an inevitable secondary phase of HoFeO3 along with the spinel phase despite regulating synthesis parameters in the sol-gel reaction route. These results are further corroborated more convincingly by room temperature neutron diffraction. Morphological features of the ferrites were studied by Scanning Electron Microscopy (SEM). The magnetic parameters viz. the saturation magnetization (Ms), coercivity (Hc) and remanence (Mr) were determined from room temperature isothermal magnetization. These parameters were found to decrease with increase in Ho substitution. The decrease in magnetization is analyzed in the light of exchange interactions between rare earth and transition metal ions. Magnetostriction measurements revealed interesting results and the presence of a secondary phase was found to be responsible for decreased measu-red magnetostriction values. The solubility limit of Ho in CoFe2O4 lattice is also reflected from the X-ray and neutron diffraction analysis and magnetostriction studies.

Fatigue of LiNi0.8Co0.15Al0.05O2 in commercial Li ion batteries

NASA Astrophysics Data System (ADS)

Kleiner, Karin; Dixon, Ditty; Jakes, Peter; Melke, Julia; Yavuz, Murat; Roth, Christina; Nikolowski, Kristian; Liebau, Verena; Ehrenberg, Helmut

2015-01-01

The degradation of LiNi0.8Co0.15Al0.05O2 (LNCAO), a cathode material in lithium-ion-batteries, was studied using in situ powder diffraction and in situ Ni K edge X-ray absorption spectroscopy (XAS). The fatigued material was taken from a 7 Ah battery which was cycled for 34 weeks under defined durability conditions. Meanwhile, a cell was stored, as reference, under controlled conditions without electrochemical treatment. The fatigued LNCAO used in this study showed a capacity loss of 26% ± 9% compared to the non-cycled material. During charge and discharge the local and the overall structure of LNCAO was investigated by X-ray near edge structure (XANES) analysis, the extended X-ray absorption fine structure (EXAFS) analysis and by using Rietveld refinement of in situ powder diffraction patterns. Both powder diffraction and XAS revealed additional, rhombohedral phases which do not change with electrochemical cycling. Moreover, a phase with the lattice parameters of fully lithiated LNCAO was still present in the fatigued material at high potentials, while it was absent in the non-fatigued reference material. The coexistence of these phases is described by domains within the LNCAO particles, in correlation with the observed fatigue.

Ambiguities and completeness of SAS data analysis: investigations of apoferritin by SAXS/SANS EID and SEC-SAXS methods

NASA Astrophysics Data System (ADS)

Zabelskii, D. V.; Vlasov, A. V.; Ryzhykau, Yu L.; Murugova, T. N.; Brennich, M.; Soloviov, D. V.; Ivankov, O. I.; Borshchevskiy, V. I.; Mishin, A. V.; Rogachev, A. V.; Round, A.; Dencher, N. A.; Büldt, G.; Gordeliy, V. I.; Kuklin, A. I.

2018-03-01

The method of small angle scattering (SAS) is widely used in the field of biophysical research of proteins in aqueous solutions. Obtaining low-resolution structure of proteins is still a highly valuable method despite the advances in high-resolution methods such as X-ray diffraction, cryo-EM etc. SAS offers the unique possibility to obtain structural information under conditions close to those of functional assays, i.e. in solution, without different additives, in the mg/mL concentration range. SAS method has a long history, but there are still many uncertainties related to data treatment. We compared 1D SAS profiles of apoferritin obtained by X-ray diffraction (XRD) and SAS methods. It is shown that SAS curves for X-ray diffraction crystallographic structure of apoferritin differ more significantly than it might be expected due to the resolution of the SAS instrument. Extrapolation to infinite dilution (EID) method does not sufficiently exclude dimerization and oligomerization effects and therefore could not guarantee total absence of dimers account in the final SAS curve. In this study, we show that EID SAXS, EID SANS and SEC-SAXS methods give complementary results and when they are used all together, it allows obtaining the most accurate results and high confidence from SAS data analysis of proteins.

Whisker growth of l-menthol in coexistence with various excipients.

PubMed

Yuasa, H; Ooi, M; Takashima, Y; Kanaya, Y

2000-08-10

The purpose of the present study was to clarify the mechanism for l-menthol whisker growth. l-Menthol was mixed with an excipient, and the interaction was examined by IR measurement, thermal analysis and powder X-ray diffraction. Then we examined the involvement of the capillary condensation using the pore size distribution measurement. By mixing l-menthol with an excipient with whisker growth, the hydroxyl group stretching band of l-menthol was shifted to the higher wavenumber in the IR spectrum, the melting point and heat of fusion of l-menthol became lower in the thermal analysis, and the diffraction intensity of l-menthol became lower in the powder X-ray diffraction. The excipients with whisker growth showed the tendency to have the meso-pore involved in the capillary condensation in the pore size distribution measurement. From the above results, the whisker growth mechanism is considered as follows. When l-menthol was mixed with an excipient with whisker growth, the crystallinity of l-menthol was lowered and the vapor pressure was increased by the interaction mainly consisting of the hydrogen bond. The generated l-menthol vapor entered meso-pore, the saturated vapor pressure was lowered by the capillary condensation, and the nucleation occurred. The vapor was further supplied, generating the growth of whisker.

Comparison of dislocation content measured with transmission electron microscopy and micro-Laue diffraction based streak analysis

DOE PAGES

Zhang, C.; Balachandran, S.; Eisenlohr, P.; ...

2017-10-04

The subsurface dislocation content in a Ti-5Al-2.5Sn (wt%) uniaxial tension sample deformed at ambient temperature was characterized by peak streak analysis of micro-Laue diffraction patterns collected non-destructively by differential aperture X-raymicroscopy, and with focused ion beam transmission electron microscopy of material in the same volume. This comparison reveals that micro-Laue diffraction streak analysis based on an edge dislocation assumption can accurately identify the dominant dislocation slip system history (Burgers vector and plane observed by TEM), despite the fact that dislocations have predominantly screw character. As a result, other dislocations identified by TEM were not convincingly discernible from the peak streakmore » analysis.« less

Comparison of dislocation content measured with transmission electron microscopy and micro-Laue diffraction based streak analysis

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

Zhang, C.; Balachandran, S.; Eisenlohr, P.

The subsurface dislocation content in a Ti-5Al-2.5Sn (wt%) uniaxial tension sample deformed at ambient temperature was characterized by peak streak analysis of micro-Laue diffraction patterns collected non-destructively by differential aperture X-raymicroscopy, and with focused ion beam transmission electron microscopy of material in the same volume. This comparison reveals that micro-Laue diffraction streak analysis based on an edge dislocation assumption can accurately identify the dominant dislocation slip system history (Burgers vector and plane observed by TEM), despite the fact that dislocations have predominantly screw character. As a result, other dislocations identified by TEM were not convincingly discernible from the peak streakmore » analysis.« less

New methods for indexing multi-lattice diffraction data

PubMed Central

Gildea, Richard J.; Waterman, David G.; Parkhurst, James M.; Axford, Danny; Sutton, Geoff; Stuart, David I.; Sauter, Nicholas K.; Evans, Gwyndaf; Winter, Graeme

2014-01-01

A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of diffraction data. The method takes advantage of a simplification of Fourier transform-based methods that is applicable when the unit-cell dimensions are known a priori. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from crystals of ∼1 µm in size, where it is shown that up to six lattices can be successfully indexed and subsequently integrated from a 1° wedge of data. Analysis is presented which shows that improvements in data-quality indicators can be obtained through accurate identification and rejection of overlapping reflections prior to scaling. PMID:25286849

New methods for indexing multi-lattice diffraction data.

PubMed

Gildea, Richard J; Waterman, David G; Parkhurst, James M; Axford, Danny; Sutton, Geoff; Stuart, David I; Sauter, Nicholas K; Evans, Gwyndaf; Winter, Graeme

2014-10-01

A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of diffraction data. The method takes advantage of a simplification of Fourier transform-based methods that is applicable when the unit-cell dimensions are known a priori. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from crystals of ∼1 µm in size, where it is shown that up to six lattices can be successfully indexed and subsequently integrated from a 1° wedge of data. Analysis is presented which shows that improvements in data-quality indicators can be obtained through accurate identification and rejection of overlapping reflections prior to scaling.

Synthesis of a 3D lanthanum(III) MOFs as a multi-chemosensor to Cr(VI)-containing anion and Fe(III) cation based on a flexible ligand

NASA Astrophysics Data System (ADS)

Ma, Yang-Min; Liu, Tong; Huang, Wen-Huan

2018-02-01

Based on La(NO3)3·6H2O and 4,4‧-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoic acid (H3cpbda), a 3D porous MOFs, [La(cpbda)(H2O)1.5]n (1), was synthesized by hydrothermal method and further characterized by single-crystal X-ray diffraction, power X-ray diffraction, IR spectroscopy, thermal-gravimetric analysis and fluorescence spectroscopy. Owing to its good stabilities and fluorescence property, the sensing experiments on sixteen cations and eleven anions were implemented. Moreover, the further titration processes show 1 can sensitively detect the Fe(III) cation and Cr(VI)-containing anions by quenching responses.

New methods for indexing multi-lattice diffraction data

DOE PAGES

Gildea, Richard J.; Waterman, David G.; Parkhurst, James M.; ...

2014-09-27

A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of diffraction data. The method takes advantage of a simplification of Fourier transform-based methods that is applicable when the unit-cell dimensions are known a priori. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from crystals of ~1 µm in size, where it is shown that up to six lattices can be successfully indexed and subsequently integrated from a 1° wedge of data. Analysis is presented which shows that improvements in data-quality indicators can bemore » obtained through accurate identification and rejection of overlapping reflections prior to scaling.« less

Structural and photoluminescence properties of Ni doped CdS nanoparticles synthesis by sol gel method

NASA Astrophysics Data System (ADS)

Mahdi, Hadeel Salih; Parveen, Azra; Azam, Ameer

2018-05-01

Ni doped CdS nanoparticles have been successfully synthesized by sol-gel method. Nickel nitrate, cadmium nitrate, sodium sulfide has been used as precursors for the preparation of these Ni-doped CdS nanoparticles. The structural properties were studied by X-ray diffraction analysis. Surface morphology and the composition of the samples were studied by scanning electron microscope (SEM). The X-ray diffraction results revealed that the Ni-doped CdS nanoparticles were in hexagonal structure. The crystallite size was determined from Debye-Scherer equation and showed that the particle size increases with the doping of Ni. Optical absorption spectra of Ni doped CdS also was studied by Photoluminescence spectroscopy in the range of 200-600 nm.

Adaptive imaging through far-field turbulence

NASA Astrophysics Data System (ADS)

Troxel, Steven E.; Welsh, Byron M.; Roggemann, Michael C.

1993-11-01

This paper presents a new method for calculating the field angle dependent average OTF of an adaptive optic system and compares this method to calculations based on geometric optics. Geometric optics calculations are shown to be inaccurate due to the diffraction effects created by far-field turbulence and the approximations made in the atmospheric parameters. Our analysis includes diffraction effects and properly accounts for the effect of the atmospheric turbulence scale sizes. We show that for any atmospheric C(superscript 2)(subscript n) profile, the actual OTF is always better than the OTF calculated using geometric optics. The magnitude of the difference between the calculation methods is shown to be dependent on the amount of far- field turbulence and the values of the outer scale dimension.

Diffraction Studies from Minerals to Organics - Lessons Learned from Materials Analyses

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

Whitfield, Pamela S

2014-01-01

In many regards the study of materials and minerals by powder diffraction techniques are complimentary, with techniques honed in one field equally applicable to the other. As a long-time materials researcher many of the examples are of techniques developed for materials analysis applied to minerals. However in a couple of cases the study of new minerals was the initiation into techniques later used in materials-based studies. Hopefully they will show that the study of new minerals structures can provide opportunities to add new methodologies and approaches to future problems. In keeping with the AXAA many of the examples have anmore » Australian connection, the materials ranging from organics to battery materials.« less

Analysis of energy dispersive x-ray diffraction profiles for material identification, imaging and system control

NASA Astrophysics Data System (ADS)

Cook, Emily Jane

2008-12-01

This thesis presents the analysis of low angle X-ray scatter measurements taken with an energy dispersive system for substance identification, imaging and system control. Diffraction measurements were made on illicit drugs, which have pseudo- crystalline structures and thus produce diffraction patterns comprising a se ries of sharp peaks. Though the diffraction profiles of each drug are visually characteristic, automated detection systems require a substance identification algorithm, and multivariate analysis was selected as suitable. The software was trained with measured diffraction data from 60 samples covering 7 illicit drugs and 5 common cutting agents, collected with a range of statistical qual ities and used to predict the content of 7 unknown samples. In all cases the constituents were identified correctly and the contents predicted to within 15%. Soft tissues exhibit broad peaks in their diffraction patterns. Diffraction data were collected from formalin fixed breast tissue samples and used to gen erate images. Maximum contrast between healthy and suspicious regions was achieved using momentum transfer windows 1.04-1.10 and 1.84-1.90 nm_1. The resulting images had an average contrast of 24.6% and 38.9% compared to the corresponding transmission X-ray images (18.3%). The data was used to simulate the feedback for an adaptive imaging system and the ratio of the aforementioned momentum transfer regions found to be an excellent pa rameter. Investigation into the effects of formalin fixation on human breast tissue and animal tissue equivalents indicated that fixation in standard 10% buffered formalin does not alter the diffraction profiles of tissue in the mo mentum transfer regions examined, though 100% unbuffered formalin affects the profile of porcine muscle tissue (a substitute for glandular and tumourous tissue), though fat is unaffected.

Phyllotactic arrangements of optical elements

NASA Astrophysics Data System (ADS)

Horacek, M.; Meluzin, P.; Kratky, S.; Matejka, M.; Kolarik, V.

2017-05-01

Phyllotaxy studies arrangements of biological entities, e.g. a placement of seeds in the flower head. Vogel (1979) presented a phyllotactic model based on series of seeds ordered along a primary spiral. This arrangement allows each seed to occupy the same area within a circular flower head. Recently, a similar arrangement of diffraction primitives forming a planar relief diffractive structure was presented. The planar relief structure was used for benchmarking and testing purposes of the electron beam writer patterning process. This contribution presents the analysis of local periods and azimuths of optical phyllotactic arrangements. Two kinds of network characteristic triangles are introduced. If the discussed planar structure has appropriate size and density, diffraction of the incoming light creates characteristic a phyllotactic diffraction pattern. Algorithms enabling the analysis of such behavior were developed and they were validated by fabricated samples of relief structures. Combined and higher diffraction orders are also analyzed. Different approaches enabling the creation of phyllotactic diffractive patterns are proposed. E-beam lithography is a flexible technology for various diffraction gratings origination. The e-beam patterning typically allows for the creation of optical diffraction gratings in the first diffraction order. Nevertheless, this technology enables also more complex grating to be prepared, e.g. blazed gratings and zero order gratings. Moreover, the mentioned kinds of gratings can be combined within one planar relief structure. The practical part of the presented work deals with the nano patterning of such structures by using two different types of the e-beam pattern generators.

Preparation of meta-stable phases of barium titanate by Sol-hydrothermal method

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

Selvaraj, Mahalakshmi; Department of Material Science, School of Chemistry, Madurai Kamaraj University, Tamilnadu Madurai-625 021; Venkatachalapathy, V.

2015-11-15

Two low-cost chemical methods of sol–gel and the hydrothermal process have been strategically combined to fabricate barium titanate (BaTiO{sub 3}) nanopowders. This method was tested for various synthesis temperatures (100 °C to 250 °C) employing barium dichloride (BaCl{sub 2}) and titanium tetrachloride (TiCl{sub 4}) as precursors and sodium hydroxide (NaOH) as mineralizer for synthesis of BaTiO{sub 3} nanopowders. The as-prepared BaTiO{sub 3} powders were investigated for structural characteristics using x-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The overall analysis indicates that the hydrothermal conditions create a gentle environment to promote the formation of crystalline phasemore » directly from amorphous phase at the very low processing temperatures investigated. XRD analysis showed phase transitions from cubic - tetragonal - orthorhombic - rhombohedral with increasing synthesis temperature and calculated grain sizes were 34 – 38 nm (using the Scherrer formula). SEM and TEM analysis verified that the BaTiO{sub 3} nanopowders synthesized by this method were spherical in shape and about 114 - 170 nm in size. The particle distribution in both SEM and TEM shows that as the reaction temperature increases from 100 °C to 250 °C, the particles agglomerate. Selective area electron diffraction (SAED) shows that the particles are crystalline in nature. The study shows that choosing suitable precursor and optimizing pressure and temperature; different meta-stable (ferroelectric) phases of undoped BaTiO{sub 3} nanopowders can be stabilized by the sol-hydrothermal method.« less

Radiation damage free ghost diffraction with atomic resolution

DOE PAGES

Li, Zheng; Medvedev, Nikita; Chapman, Henry N.; ...

2017-12-21

The x-ray free electron lasers can enable diffractive structural determination of protein nanocrystals and single molecules that are too small and radiation-sensitive for conventional x-ray diffraction. However the electronic form factor may be modified during the ultrashort x-ray pulse due to photoionization and electron cascade caused by the intense x-ray pulse. For general x-ray imaging techniques, the minimization of the effects of radiation damage is of major concern to ensure reliable reconstruction of molecular structure. Here in this paper, we show that radiation damage free diffraction can be achieved with atomic spatial resolution by using x-ray parametric down-conversion and ghostmore » diffraction with entangled photons of x-ray and optical frequencies. We show that the formation of the diffraction patterns satisfies a condition analogous to the Bragg equation, with a resolution that can be as fine as the crystal lattice length scale of several Ångstrom. Since the samples are illuminated by low energy optical photons, they can be free of radiation damage.« less

Radiation damage free ghost diffraction with atomic resolution

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

Li, Zheng; Medvedev, Nikita; Chapman, Henry N.

The x-ray free electron lasers can enable diffractive structural determination of protein nanocrystals and single molecules that are too small and radiation-sensitive for conventional x-ray diffraction. However the electronic form factor may be modified during the ultrashort x-ray pulse due to photoionization and electron cascade caused by the intense x-ray pulse. For general x-ray imaging techniques, the minimization of the effects of radiation damage is of major concern to ensure reliable reconstruction of molecular structure. Here in this paper, we show that radiation damage free diffraction can be achieved with atomic spatial resolution by using x-ray parametric down-conversion and ghostmore » diffraction with entangled photons of x-ray and optical frequencies. We show that the formation of the diffraction patterns satisfies a condition analogous to the Bragg equation, with a resolution that can be as fine as the crystal lattice length scale of several Ångstrom. Since the samples are illuminated by low energy optical photons, they can be free of radiation damage.« less

Publications - GMC 40 | Alaska Division of Geological & Geophysical Surveys

Science.gov Websites

DGGS GMC 40 Publication Details Title: X-ray diffraction analysis of the Pan Am Hoodoo Lake #2; Pan Am , X-ray diffraction analysis of the Pan Am Hoodoo Lake #2; Pan Am David River #1-A; and the AMOCO

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

DOE PAGES

Stewart, James A.; Brookman, G.; Price, Patrick Michael; ...

2018-04-25

In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage productionmore » and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.« less

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

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

Stewart, James A.; Brookman, G.; Price, Patrick Michael

In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage productionmore » and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.« less

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

NASA Astrophysics Data System (ADS)

Stewart, J. A.; Brookman, G.; Price, P.; Franco, M.; Ji, W.; Hattar, K.; Dingreville, R.

2018-04-01

The evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage production and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. This characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.

Estimating the settling velocity of bioclastic sediment using common grain-size analysis techniques

USGS Publications Warehouse

Cuttler, Michael V. W.; Lowe, Ryan J.; Falter, James L.; Buscombe, Daniel D.

2017-01-01

Most techniques for estimating settling velocities of natural particles have been developed for siliciclastic sediments. Therefore, to understand how these techniques apply to bioclastic environments, measured settling velocities of bioclastic sedimentary deposits sampled from a nearshore fringing reef in Western Australia were compared with settling velocities calculated using results from several common grain-size analysis techniques (sieve, laser diffraction and image analysis) and established models. The effects of sediment density and shape were also examined using a range of density values and three different models of settling velocity. Sediment density was found to have a significant effect on calculated settling velocity, causing a range in normalized root-mean-square error of up to 28%, depending upon settling velocity model and grain-size method. Accounting for particle shape reduced errors in predicted settling velocity by 3% to 6% and removed any velocity-dependent bias, which is particularly important for the fastest settling fractions. When shape was accounted for and measured density was used, normalized root-mean-square errors were 4%, 10% and 18% for laser diffraction, sieve and image analysis, respectively. The results of this study show that established models of settling velocity that account for particle shape can be used to estimate settling velocity of irregularly shaped, sand-sized bioclastic sediments from sieve, laser diffraction, or image analysis-derived measures of grain size with a limited amount of error. Collectively, these findings will allow for grain-size data measured with different methods to be accurately converted to settling velocity for comparison. This will facilitate greater understanding of the hydraulic properties of bioclastic sediment which can help to increase our general knowledge of sediment dynamics in these environments.

X-ray characterization of curved crystals for hard x-ray astronomy

NASA Astrophysics Data System (ADS)

Buffagni, Elisa; Bonnini, Elisa; Ferrari, Claudio; Virgilli, Enrico; Frontera, Filippo

2015-05-01

Among the methods to focus photons the diffraction in crystals results as one of the most effective for high energy photons. An assembling of properly oriented crystals can form a lens able to focus x-rays at high energy via Laue diffraction in transmission geometry; this is a Laue lens. The x-ray diffraction theory provides that the maximum diffraction efficiency is achieved in ideal mosaic crystals, but real mosaic crystals show diffraction efficiencies several times lower than the ideal case due to technological problems. An alternative and convenient approach is the use of curved crystals. We have recently optimized an efficient method based on the surface damage of crystals to produce self-standing uniformly curved Si, GaAs and Ge tiles of thickness up to 2-3 mm and curvature radii R down to a few meters. We show that, for curved diffracting planes, such crystals have a diffraction efficiency nearly forty times higher than the diffraction efficiency of perfect similar flat crystals, thus very close to that of ideal mosaic crystals. Moreover, in an alternative configuration where the diffracting planes are perpendicular to the curved ones, a focusing effect occurs and will be shown. These results were obtained for several energies between 17 and 120 keV with lab sources or at high energy facilities such as LARIX at Ferrara (Italy), ESRF at Grenoble (France), and ANKA at Karlsruhe (Germany).

Rietveld analysis of the cubic crystal structure of Na-stabilized zirconia

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

Fagherazzi, G.; Canton, P.; Benedetti, A.

Using x-ray Rietveld analysis the fcc (fluorite-type) structure of a Na-containing nanocrystalline zirconia powder (9.5 nm estimated of crystallite size) obtained by precipitation and subsequent calcination has been confirmed. The result shows that using conventional x-ray diffraction techniques the cubic crystallographic form of ZrO{sub 2} from the tetragonal one in nanosized powders. These conclusions are supported by the findings of independent Raman scattering experiments. {copyright} {ital 1997 Materials Research Society.}

X-ray and synchrotron methods in studies of cultural heritage sites

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

Koval’chuk, M. V.; Yatsishina, E. B.; Blagov, A. E.

2016-09-15

X-ray and synchrotron methods that are most widely used in studies of cultural heritage objects (including archaeological sites)—X-ray diffraction analysis, X-ray spectroscopy, and visualization techniques— have been considered. The reported examples show high efficiency and informativeness of natural science studies when solving most diverse problems of archaeology, history, the study of art, museology, etc.

Arsenic uptake by gypsum and calcite: Modelling and probing by neutron and X-ray scattering

NASA Astrophysics Data System (ADS)

Fernández-Martínez, A.; Román-Ross, G.; Cuello, G. J.; Turrillas, X.; Charlet, L.; Johnson, M. R.; Bardelli, F.

2006-11-01

Uptaking of contaminants by solid phases is relevant to many issues in environmental science as this process can remove them from solutions and retard their transport into the hydrosphere. Here we report on two structural studies performed on As-doped gypsum (CaSO 4 2H 2O) and calcite (CaCO 3), using neutron (D20-ILL) and X-ray (ID11-ESRF) diffraction data and EXAFS (BM8-ESRF). The aim of this study is to determine whether As gets into the bulk of gypsum and calcite structures or is simply adsorbed on the surface. Different mechanisms of substitution are used as hypotheses. The combined Rietveld analysis of neutron and X-ray diffraction data shows an expansion of the unit cell volume proportional to the As concentration within the samples. DFT-based simulations confirm the increase of the unit cell volume proportional to the amount of carbonate or sulphate groups substituted. Interpolation of the experimental Rietveld data allows us to distinguish As substituted within the structure from that adsorbed on the surface of both minerals. Results obtained by EXAFS analysis from calcite samples show good agreement with the hypothesis of replacement of As into the C crystallographic site.

Effect of sample preparation method on quantification of polymorphs using PXRD.

PubMed

Alam, Shahnwaz; Patel, Sarsvatkumar; Bansal, Arvind Kumar

2010-01-01

The purpose of this study was to improve the sensitivity and accuracy of quantitative analysis of polymorphic mixtures. Various techniques such as hand grinding and mixing (in mortar and pestle), air jet milling and ball milling for micronization of particle and mixing were used to prepare binary mixtures. Using these techniques, mixtures of form I and form II of clopidogrel bisulphate were prepared in various proportions from 0-5% w/w of form I in form II and subjected to x-ray powder diffraction analysis. In order to obtain good resolution in minimum time, step time and step size were varied to optimize scan rate. Among the six combinations, step size of 0.05 degrees with step time of 5 s demonstrated identification of maximum characteristic peaks of form I in form II. Data obtained from samples prepared using both grinding and mixing in ball mill showed good analytical sensitivity and accuracy compared to other methods. Powder x-ray diffraction method was reproducible, precise with LOD of 0.29% and LOQ of 0.91%. Validation results showed excellent correlation between actual and predicted concentration with R2 > 0.9999.

Collagen organization in canine myxomatous mitral valve disease: an x-ray diffraction study.

PubMed

Hadian, Mojtaba; Corcoran, Brendan M; Han, Richard I; Grossmann, J Günter; Bradshaw, Jeremy P

2007-10-01

Collagen fibrils, a major component of mitral valve leaflets, play an important role in defining shape and providing mechanical strength and flexibility. Histopathological studies show that collagen fibrils undergo dramatic changes in the course of myxomatous mitral valve disease in both dogs and humans. However, little is known about the detailed organization of collagen in this disease. This study was designed to analyze and compare collagen fibril organization in healthy and lesional areas of myxomatous mitral valves of dogs, using synchrotron small-angle x-ray diffraction. The orientation, density, and alignment of collagen fibrils were mapped across six different valves. The findings reveal a preferred collagen alignment in the main body of the leaflets between two commissures. Qualitative and quantitative analysis of the data showed significant differences between affected and lesion-free areas in terms of collagen content, fibril alignment, and total tissue volume. Regression analysis of the amount of collagen compared to the total tissue content at each point revealed a significant relationship between these two parameters in lesion-free but not in affected areas. This is the first time this technique has been used to map collagen fibrils in cardiac tissue; the findings have important applications to human cardiology.

Fabrication of oriented hydroxyapatite film by RF magnetron sputtering

NASA Astrophysics Data System (ADS)

Hirata, Keishiro; Kubota, Takafumi; Koyama, Daisuke; Takayanagi, Shinji; Matsukawa, Mami

2017-08-01

Hydroxyapatite (HAp) is compatible with bone tissue and is used mainly as a bone prosthetic material, especially as the coating of implants. Oriented HAp film is expected to be a high-quality epitaxial scaffold of the neonatal bone. To fabricate highly oriented HAp thin films via the conventional plasma process, we deposited the HAp film on a Ti coated silica glass substrate using RF magnetron sputtering in low substrate temperature conditions. The X-ray diffraction pattern of the film sample consisted of an intense (002) peak, corresponding to the highly oriented HAp. The (002) peak in XRD diagrams can be attributed either to the monoclinic phase or the hexagonal phase. Pole figure analysis showed that the (002) plane grew parallel to the surface of the substrate, without inclination. Transmission Electron Microscope analysis also showed the fabrication of aligned HAp crystallites. The selected area diffraction patterns indicated the existence of monoclinic phase. The existence of hexagonal phase could not be judged. These results indicate the uniaxial films fabricated by this technique enable to be the epitaxial scaffold of the neonatal bone. This scaffold can be expected to promote connection with the surrounding bone tissue and recovery of the dynamic characteristics of the bone.

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

NASA Astrophysics Data System (ADS)

Aoyama, Kazuhiro

1996-10-01

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

Continuous diffraction of molecules and disordered molecular crystals

PubMed Central

Yefanov, Oleksandr M.; Ayyer, Kartik; White, Thomas A.; Barty, Anton; Morgan, Andrew; Mariani, Valerio; Oberthuer, Dominik; Pande, Kanupriya

2017-01-01

The intensities of far-field diffraction patterns of orientationally aligned molecules obey Wilson statistics, whether those molecules are in isolation (giving rise to a continuous diffraction pattern) or arranged in a crystal (giving rise to Bragg peaks). Ensembles of molecules in several orientations, but uncorrelated in position, give rise to the incoherent sum of the diffraction from those objects, modifying the statistics in a similar way as crystal twinning modifies the distribution of Bragg intensities. This situation arises in the continuous diffraction of laser-aligned molecules or translationally disordered molecular crystals. This paper develops the analysis of the intensity statistics of such continuous diffraction to obtain parameters such as scaling, beam coherence and the number of contributing independent object orientations. When measured, continuous molecular diffraction is generally weak and accompanied by a background that far exceeds the strength of the signal. Instead of just relying upon the smallest measured intensities or their mean value to guide the subtraction of the background, it is shown how all measured values can be utilized to estimate the background, noise and signal, by employing a modified ‘noisy Wilson’ distribution that explicitly includes the background. Parameters relating to the background and signal quantities can be estimated from the moments of the measured intensities. The analysis method is demonstrated on previously published continuous diffraction data measured from crystals of photosystem II [Ayyer et al. (2016 ▸), Nature, 530, 202–206]. PMID:28808434

Effect of solvent on the synthesis of SnO{sub 2} nanoparticles

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

Kumar, Virender; Singh, Karamjit; Singh, Kulwinder

Tin oxide (SnO{sub 2}) nanoparticles have been synthesized by co-precipitation method. The synthesized nanoparticles have been characterized by X-ray diffraction (XRD) and Ultraviolet-Visible spectroscopy (UV-VIS). XRD analysis confirmed the formation of single phase of SnO{sub 2} nanoparticles. It has been found that solvents played important role in controlling the crystallite size of SnO{sub 2} nanoparticles. The XRD analysis showed well crystallized tetragonal SnO{sub 2} nanoparticles. The crystallite size of SnO{sub 2} nanoparticles varies with the solvent. Tauc plot showed that optical band gap was also tailored by controlling the solvent during synthesis.

Synthesis and characterization of Zn-Mg ferrite

NASA Astrophysics Data System (ADS)

Singh, Shailndra; Barbar, S. K.; Ram, Sahi

2018-05-01

The Zn-Mg ferrite sample of general formula Zn0.5Mg0.5Fe2O4 have been prepared by standard solid state reaction technique using high purity oxides. X-ray diffraction analysis shows the formation of a zinc-magnesium ferrite cubic phase at room temperature with space group Fd3m. FTIR spectra show two significant absorption bands first at 665.15 cm-1 corresponding to tetrahedral (A) and second band at 434 cm-1 corresponding to octahedral (B) sites of the spinel. Morphology of the sample determined by the SEM measurement and EDS analysis has confirmed the composition of atoms in the sample.

Crystal growth, structural, thermal and mechanical behavior of l-arginine 4-nitrophenolate 4-nitrophenol dihydrate (LAPP) single crystals.

PubMed

Mahadevan, M; Ramachandran, K; Anandan, P; Arivanandhan, M; Bhagavannarayana, G; Hayakawa, Y

2014-12-10

Single crystals of l-arginine 4-nitrophenolate 4-nitrophenol dihydrate (LAPP) have been grown successfully from the solution of l-arginine and 4-nitrophenol. Slow evaporation of solvent technique was adopted to grow the bulk single crystals. Single crystal X-ray diffraction analysis confirms the grown crystal has monoclinic crystal system with space group of P21. Powder X-ray diffraction analysis shows the good crystalline nature. The crystalline perfection of the grown single crystals was analyzed by HRXRD by employing a multicrystal X-ray diffractometer. The functional groups were identified from proton NMR spectroscopic analysis. Linear and nonlinear optical properties were determined by UV-Vis spectrophotometer and Kurtz powder technique respectively. It is found that the grown crystal has no absorption in the green wavelength region and the SHG efficiency was found to be 2.66 times that of the standard KDP. The Thermal stability of the crystal was found by obtaining TG/DTA curve. The mechanical behavior of the grown crystal has been studied by Vicker's microhardness method. Copyright © 2014 Elsevier B.V. All rights reserved.

FTIR spectroscopic, thermal and XRD characterization of hydroxyapatite from new natural sources

NASA Astrophysics Data System (ADS)

Shaltout, Abdallah A.; Allam, Moussa A.; Moharram, Mohamed A.

2011-12-01

The inorganic constituents of 5 different plants (leaves and stalks) were investigated by using Fourier transformer infrared spectroscopy (FTIR), X-ray diffraction (XRD) and thermal analysis including thermal gravimetric analysis (TGA), derivative thermogravimetry (DTG) and differential scanning calorimetry (DSC). These plants are Catha edulis (Khat), basil, mint, green tea and trifolium. The absorption bands of carbonate ions CO 32- was exhibited at 1446 cm -1, and the phosphate ions PO 43- was assigned at 1105 and 1035 cm -1. At high temperatures (600, 700 and 600 °C) further absorption bands of the phosphate ions PO 43- was assigned at the frequencies 572, 617, 962, 1043 and 1110 cm -1 and the vibrational absorption band of the carbonate ions CO 32- was assigned at 871, 1416 and 1461 cm -1. X-ray diffraction and thermal analysis confirm the obtained results of FITR. Results showed that the main inorganic constituents of C. edulis and basil leaves are hydroxyapatite whereas the hydroxyapatite content in the other plant samples is less than that in case of C. edulis and basil plant leaves.

Selective sensing of two novel coordination polymers based on tris(4-carboxylphenyl)phosphine oxide for organic molecules and Fe3+ and Hg2+ ions

NASA Astrophysics Data System (ADS)

Huo, Liangqin; Zhang, Jie; Gao, Lingling; Wang, Xiaoqing; Fan, Liming; Fang, Kegong; Hu, Tuoping

2017-12-01

Two novel coordination polymers, formulated as {[Zn(HTPO)(bib)]·4H2O}n (1), {[Cu3(TPO)2 (bib)3]·2DMF·0.5EtOH·0.5H2O}n (2) (H3TPO = tris(4-carboxylphenyl)phosphine oxide; bib = 1,4-bis(1H-imidazol-4-yl) benzene), have been synthesized under solvothermal method and characterized by single-crystal X-ray diffraction, elemental analysis (EA), IR spectra, thermogravimetric (TG) analysis, powder X-ray diffraction (PXRD). Structural analysis reveals that complex 1 is a 2D 4-connected sheet with an intriguing 2D + 2D→2D network. Complex 2 displays a 3D 3,4-connected net with the point symbol of {103}2{106}3. Furthermore, the photoluminescence properties of 1 and 2 were investigated in the solid state and various solvent emulsions, the results show that 1 and 2 have better fluorescent recognition for organic molecules, Fe3+ and Hg2+ ions.

Size–strain separation in diffraction line profile analysis

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

Scardi, P.; Ermrich, M.; Fitch, A.

Separation of size and strain effects on diffraction line profiles has been studied in a round robin involving laboratory instruments and synchrotron radiation beamlines operating with different radiation, optics, detectors and experimental configurations. The studied sample, an extensively ball milled iron alloy powder, provides an ideal test case, as domain size broadening and strain broadening are of comparable size. The high energy available at some synchrotron radiation beamlines provides the best conditions for an accurate analysis of the line profiles, as the size–strain separation clearly benefits from a large number of Bragg peaks in the pattern; high counts, reliable intensitymore » values in low-absorption conditions, smooth background and data collection at different temperatures also support the possibility to include diffuse scattering in the analysis, for the most reliable assessment of the line broadening effect. However, results of the round robin show that good quality information on domain size distribution and microstrain can also be obtained using standard laboratory equipment, even when patterns include relatively few Bragg peaks, provided that the data are of good quality in terms of high counts and low and smooth background.« less

Size–strain separation in diffraction line profile analysis

DOE PAGES

Scardi, P.; Ermrich, M.; Fitch, A.; ...

2018-05-29

Separation of size and strain effects on diffraction line profiles has been studied in a round robin involving laboratory instruments and synchrotron radiation beamlines operating with different radiation, optics, detectors and experimental configurations. The studied sample, an extensively ball milled iron alloy powder, provides an ideal test case, as domain size broadening and strain broadening are of comparable size. The high energy available at some synchrotron radiation beamlines provides the best conditions for an accurate analysis of the line profiles, as the size–strain separation clearly benefits from a large number of Bragg peaks in the pattern; high counts, reliable intensitymore » values in low-absorption conditions, smooth background and data collection at different temperatures also support the possibility to include diffuse scattering in the analysis, for the most reliable assessment of the line broadening effect. However, results of the round robin show that good quality information on domain size distribution and microstrain can also be obtained using standard laboratory equipment, even when patterns include relatively few Bragg peaks, provided that the data are of good quality in terms of high counts and low and smooth background.« less

In-situ neutron diffraction and crystal plasticity finite element modeling to study the kinematic stability of retained austenite in bearing steels

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

Voothaluru, Rohit; Bedekar, Vikram; Xie, Qingge

This work integrates in-situ neutron diffraction and crystal plasticity finite element modeling to study the kinematic stability of retained austenite in high carbon bearing steels. The presence of a kinematically metastable retained austenite in bearing steels can significantly affect the macro-mechanical and micro-mechanical material response. Mechanical characterization of metastable austenite is a critical component in accurately capturing the micro-mechanical behavior under typical application loads. Traditional mechanical characterization techniques are unable to discretely quantify the micro-mechanical response of the austenite, and as a result, the computational predictions rely heavily on trial and error or qualitative descriptions of the austenite phase. Inmore » order to overcome this, in the present work, we use in-situ neutron diffraction of a uniaxial tension test of an A485 Grade 1 bearing steel specimen. The mechanical response determined from the neutron diffraction analysis was incorporated into a hybrid crystal plasticity finite element model that accounts for the martensite's crystal plasticity and the stress-assisted transformation from austenite to martensite in bearing steels. Here, the modeling response was used to estimate the single crystal elastic constants of the austenite and martensite phases. Finally, the results show that using in-situ neutron diffraction, coupled with a crystal plasticity model, can successfully predict both the micro-mechanical and macro-mechanical responses of bearing steels while accounting for the martensitic transformation of the retained austenite.« less

In-situ neutron diffraction and crystal plasticity finite element modeling to study the kinematic stability of retained austenite in bearing steels

DOE PAGES

Voothaluru, Rohit; Bedekar, Vikram; Xie, Qingge; ...

2018-11-21

This work integrates in-situ neutron diffraction and crystal plasticity finite element modeling to study the kinematic stability of retained austenite in high carbon bearing steels. The presence of a kinematically metastable retained austenite in bearing steels can significantly affect the macro-mechanical and micro-mechanical material response. Mechanical characterization of metastable austenite is a critical component in accurately capturing the micro-mechanical behavior under typical application loads. Traditional mechanical characterization techniques are unable to discretely quantify the micro-mechanical response of the austenite, and as a result, the computational predictions rely heavily on trial and error or qualitative descriptions of the austenite phase. Inmore » order to overcome this, in the present work, we use in-situ neutron diffraction of a uniaxial tension test of an A485 Grade 1 bearing steel specimen. The mechanical response determined from the neutron diffraction analysis was incorporated into a hybrid crystal plasticity finite element model that accounts for the martensite's crystal plasticity and the stress-assisted transformation from austenite to martensite in bearing steels. Here, the modeling response was used to estimate the single crystal elastic constants of the austenite and martensite phases. Finally, the results show that using in-situ neutron diffraction, coupled with a crystal plasticity model, can successfully predict both the micro-mechanical and macro-mechanical responses of bearing steels while accounting for the martensitic transformation of the retained austenite.« less

Syntheses, structures and luminescent properties of two novel Zn (II) coordination polymers

NASA Astrophysics Data System (ADS)

Huang, Ya-Ru; Gao, Ling-Ling; Wang, Xiao-Qing; Fan, Li-Ming; Hu, Tuo-Ping

2018-02-01

Two new coordination polymers, namely [Zn(TZMB)]n (1) and {[Zn(TZMB)](H2TZMB)]·(C2H5OH)0.5(H2O)2.5}n (2), (H2TZMB = 4,4‧-(1H-1,2,4-triazol-1-yl)methylene-bis(benzonic acid), have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction analysis, elemental analysis (EA), IR spectrum analysis (IR), powder X-ray diffraction (PXRD), and thermogravimetric (TG) analysis. Single X-ray diffraction analysis reveals that complex 1 is a 3D 3,6-connected net with the point symbol of (6110.84)(63)2 and complex 2 is a 2D 3-connected net with the point symbol of (63). Furthermore, luminescent properties of complexes 1 and 2 were also investigated in detail.

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

Voylov, D. N.; Griffin, P. J.; Mercado, B.

In this detailed analysis of the static structure factor S(Q) in several glass-forming liquids we show that the temperature variations of the width of the main diffraction peak Q(T ) correlate with the fragility of these liquids. Our observation suggests a direct connection between rather subtle structural changes and sharp slowing down of structural relaxation in glass-forming liquids. We also show that this observation can be rationalized using the Adam-Gibbs approach, through a connection between temperature variations of structural correlation length, lc 2 /Q, and the size of cooperatively rearranging regions.

Beam propagation modeling of modified volume Fresnel zone plates fabricated by femtosecond laser direct writing.

PubMed

Srisungsitthisunti, Pornsak; Ersoy, Okan K; Xu, Xianfan

2009-01-01

Light diffraction by volume Fresnel zone plates (VFZPs) is simulated by the Hankel transform beam propagation method (Hankel BPM). The method utilizes circularly symmetric geometry and small step propagation to calculate the diffracted wave fields by VFZP layers. It is shown that fast and accurate diffraction results can be obtained with the Hankel BPM. The results show an excellent agreement with the scalar diffraction theory and the experimental results. The numerical method allows more comprehensive studies of the VFZP parameters to achieve higher diffraction efficiency.

Pattern formation without diffraction matching in optical parametric oscillators with a metamaterial.

PubMed

Tassin, Philippe; Van der Sande, Guy; Veretennicoff, Irina; Kockaert, Pascal; Tlidi, Mustapha

2009-05-25

We consider a degenerate optical parametric oscillator containing a left-handed material. We show that the inclusion of a left-handed material layer allows for controlling the strength and sign of the diffraction coefficient at either the pump or the signal frequency. Subsequently, we demonstrate the existence of stable dissipative structures without diffraction matching, i.e., without the usual relationship between the diffraction coefficients of the signal and pump fields. Finally, we investigate the size scaling of these light structures with decreasing diffraction strength.

Effect of substrate material selection on polychromatic integral diffraction efficiency for multilayer diffractive optics in oblique incident situation

NASA Astrophysics Data System (ADS)

Zhang, Bo; Cui, Qingfeng; Piao, Mingxu

2018-05-01

The effect of substrate material selection for multilayer diffractive optical elements (MLDOEs) on polychromatic integral diffraction efficiency (PIDE) is studied in the oblique incident situation. A mathematical model of substrate material selection is proposed to obtain the high PIDE with large incident angle. The extended expression of the microstructure heights with consideration of incident angle is deduced to calculate the PIDE difference Δ η bar(λ) for different substrate material combinations. The smaller value of Δ η bar(λ) indicates the more optimal substrate material combination in a wide incident angle range. Based on the deduced mathematical model, different MLDOEs are analyzed in visible and infrared wavebands. The results show that the three-layer DOEs can be applied in larger incident angle situation than the double-layer DOEs in visible waveband. When the two substrate materials are the same, polycarbonate (PC) is more reasonable than poly(methyl methacrylate) (PMMA) as the middle filling optical material for the three-layer DOEs. In the infrared waveband, the PIDE decreases in the LWIR are obviously smaller than that in the MWIR for the same substrate material combination, and the PIDE cannot be calculated when the incident angle larger than critical angle. The analysis results can be used to guide the hybrid optical system design with MLDOEs.

Crystallization and preliminary X-ray diffraction analysis of the arginine repressor of the hyperthermophile Thermotoga neapolitana

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

Massant, Jan, E-mail: jan.massant@vub.ac.be; Peeters, Eveline; Charlier, Daniel

2006-01-01

The arginine repressor of the hyperthermophile T. neapolitana was crystallized with and without its corepressor arginine. Both crystals diffracted to high resolution and belong to the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1}, with similar unit-cell parameters. The arginine repressor of Thermotoga neapolitana (ArgRTnp) is a member of the family of multifunctional bacterial arginine repressors involved in the regulation of arginine metabolism. This hyperthermophilic repressor shows unique DNA-binding features that distinguish it from its homologues. ArgRTnp exists as a homotrimeric protein that assembles into hexamers at higher protein concentrations and/or in the presence of arginine. ArgRTnp was crystallized with andmore » without its corepressor arginine using the hanging-drop vapour-diffusion method. Crystals of the aporepressor diffracted to a resolution of 2.1 Å and belong to the orthorhombic P2{sub 1}2{sub 1}2{sub 1} space group, with unit-cell parameters a = 117.73, b = 134.15, c = 139.31 Å. Crystals of the repressor in the presence of its corepressor arginine diffracted to a resolution of 2.4 Å and belong to the same space group, with similar unit-cell parameters.« less

Biogenic silver nanoparticles: efficient and effective antifungal agents

NASA Astrophysics Data System (ADS)

Netala, Vasudeva Reddy; Kotakadi, Venkata Subbaiah; Domdi, Latha; Gaddam, Susmila Aparna; Bobbu, Pushpalatha; Venkata, Sucharitha K.; Ghosh, Sukhendu Bikash; Tartte, Vijaya

2016-04-01

Biogenic synthesis of silver nanoparticles (AgNPs) by exploiting various plant materials is an emerging field and considered green nanotechnology as it involves simple, cost effective and ecofriendly procedure. In the present study AgNPs were successfully synthesized using aqueous callus extract of Gymnema sylvestre. The aqueous callus extract treated with 1nM silver nitrate solution resulted in the formation of AgNPs and the surface plasmon resonance (SPR) of the formed AgNPs showed a peak at 437 nm in the UV Visible spectrum. The synthesized AgNPs were characterized using Fourier transform infrared spectroscopy (FTIR), Transmission electron microscopy (TEM), and X-ray diffraction spectroscopy (XRD). FTIR spectra showed the peaks at 3333, 2928, 2361, 1600, 1357 and 1028 cm-1 which revealed the role of different functional groups possibly involved in the synthesis and stabilization of AgNPs. TEM micrograph clearly revealed the size of the AgNPs to be in the range of 3-30 nm with spherical shape and poly-dispersed nature; it is further confirmed by Particle size analysis that the stability of AgNPs is due its high negative Zeta potential (-36.1 mV). XRD pattern revealed the crystal nature of the AgNPs by showing the braggs peaks corresponding to (111), (200), (220) and (311) planes of face-centered cubic crystal phase of silver. Selected area electron diffraction pattern showed diffraction rings and confirmed the crystalline nature of synthesized AgNPs. The synthesized AgNPs exhibited effective antifungal activity against Candida albicans, Candida nonalbicans and Candida tropicalis.

Structured illumination multimodal 3D-resolved quantitative phase and fluorescence sub-diffraction microscopy

PubMed Central

Chowdhury, Shwetadwip; Eldridge, Will J.; Wax, Adam; Izatt, Joseph A.

2017-01-01

Sub-diffraction resolution imaging has played a pivotal role in biological research by visualizing key, but previously unresolvable, sub-cellular structures. Unfortunately, applications of far-field sub-diffraction resolution are currently divided between fluorescent and coherent-diffraction regimes, and a multimodal sub-diffraction technique that bridges this gap has not yet been demonstrated. Here we report that structured illumination (SI) allows multimodal sub-diffraction imaging of both coherent quantitative-phase (QP) and fluorescence. Due to SI’s conventionally fluorescent applications, we first demonstrate the principle of SI-enabled three-dimensional (3D) QP sub-diffraction imaging with calibration microspheres. Image analysis confirmed enhanced lateral and axial resolutions over diffraction-limited QP imaging, and established striking parallels between coherent SI and conventional optical diffraction tomography. We next introduce an optical system utilizing SI to achieve 3D sub-diffraction, multimodal QP/fluorescent visualization of A549 biological cells fluorescently tagged for F-actin. Our results suggest that SI has a unique utility in studying biological phenomena with significant molecular, biophysical, and biochemical components. PMID:28663887

Second harmonic generation and crystal growth of new chalcone derivatives

NASA Astrophysics Data System (ADS)

Patil, P. S.; Dharmaprakash, S. M.; Ramakrishna, K.; Fun, Hoong-Kun; Sai Santosh Kumar, R.; Narayana Rao, D.

2007-05-01

We report on the synthesis, crystal structure and optical characterization of chalcone derivatives developed for second-order nonlinear optics. The investigation of a series of five chalcone derivatives with the second harmonic generation powder test according to Kurtz and Perry revealed that these chalcones show efficient second-order nonlinear activity. Among them, high-quality single crystals of 3-Br-4'-methoxychalcone (3BMC) were grown by solvent evaporation solution growth technique. Grown crystals were characterized by X-ray powder diffraction (XRD), laser damage threshold, UV-vis-NIR and refractive index measurement studies. Infrared spectroscopy, thermogravimetric analysis and differential thermal analysis measurements were performed to study the molecular vibration and thermal behavior of 3BMC crystal. Thermal analysis does not show any structural phase transition.

Single step synthesis of nanostructured boron nitride for boron neutron capture therapy

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

Singh, Bikramjeet; Singh, Paviter; Kumar, Akshay, E-mail: akshaykumar.tiet@gmail.com

2015-05-15

Nanostructured Boron Nitride (BN) has been successfully synthesized by carbo-thermic reduction of Boric Acid (H{sub 3}BO{sub 3}). This method is a relatively low temperature synthesis route and it can be used for large scale production of nanostructured BN. The synthesized nanoparticles have been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and differential thermal analyzer (DTA). XRD analysis confirmed the formation of single phase nanostructured Boron Nitride. SEM analysis showed that the particles are spherical in shape. DTA analysis showed that the phase is stable upto 900 °C and the material can be used for high temperature applications asmore » well boron neutron capture therapy (BNCT)« less

Crystallization and preliminary X-ray diffraction analysis of a chitin-binding domain of hyperthermophilic chitinase from Pyrococcus furiosus

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

Nakamura, Tsutomu; Ishikawa, Kazuhiko; Hagihara, Yoshihisa

The expression, purification and preliminary X-ray diffraction studies of a chitin-binding domain of the chitinase from P. furiosus are reported. The crystallization and preliminary X-ray diffraction analysis of the chitin-binding domain of chitinase from a hyperthermophilic archaeon, Pyrococcus furiosus, are reported. The recombinant protein was prepared using an Escherichia coli overexpression system and was crystallized by the hanging-drop vapour-diffusion method. An X-ray diffraction data set was collected to 1.70 Å resolution. The crystal belonged to space group P4{sub 3}2{sub 1}2 or P4{sub 1}2{sub 1}2. The unit-cell parameters were determined to be a = b = 48.8, c = 85.0 Å.

Thermoluminescence (TL) properties and x-ray diffraction (XRD) analysis of high purity CaSO{sub 4}:Dy TL material

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

Kamarudin, Nadira; Abdullah, Wan Saffiey Wan; Dollah, Mohd Taufik

2014-09-03

This paper presents the characterization and TL properties of dysprosium (Dy) doped calcium sulfate (CaSO{sub 4}) TL material produced by co-precipitation technique with 0.5mol% concentration of dopant. The morphology of the produced TL material was studied using scanning electron microscope (SEM) and the micrograph shows that rectangular parallelepiped shaped crystal with the average of 150 μm in length were produced. The crystallinity of the produced powder was studied using x-ray powder diffraction (XRD). The XRD spectra show that the TL material produced is high purity anhydrite CaSO{sub 4} with average crystallite size of 74 nm with orthorhombic crystal system. Themore » TL behavior of produced CaSO{sub 4}:Dy was studied using a TLD reader after exposure to gamma ray by Co{sup 60} source with the doses of 1,5 and 10 Gy. The glow curve shows linear response with glow peak around 230°C which is desired development in the field of radiation dosimetry.« less

Synthesis and characterization of Ce, Cu co-doped ZnS nanoparticles

NASA Astrophysics Data System (ADS)

Harish, G. S.; Sreedhara Reddy, P.

2015-09-01

Ce, Cu co-doped ZnS nanoparticles were prepared at room temperature using a chemical co-precipitation method. The prepared nanoparticles were characterized by X- ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive analysis of X-rays (EDAX), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) and high resolution Raman spectroscopic techniques. Transmission electron microscopy (TEM) and X-ray diffraction studies showed that the diameter of the particles was around 2-3 nm. Broadened XRD peaks revealed the formation of nanoparticles with a face centered cubic (fcc) structure. DRS studies confirmed that the band gap increased with an increase in the dopant concentration. The Raman spectra of undoped and Ce, Cu ions co-doped ZnS nanoparticles showed longitudinal optical mode and transverse optical mode. Compared with the Raman modes (276 and 351 cm-1) of undoped ZnS nanoparticles, the Raman modes of Ce, Cu co- doped ZnS nanoparticles were slightly shifted towards lower frequency. PL spectra of the samples showed remarkable enhancement in the intensity upon doping.

In Vitro Sustained Release Study of Gallic Acid Coated with Magnetite-PEG and Magnetite-PVA for Drug Delivery System

PubMed Central

Kura, Aminu Umar; Hussein-Al-Ali, Samer Hasan; Bin Hussein, Mohd Zobir; Fakurazi, Sharida; Shaari, Abdul Halim; Ahmad, Zalinah

2014-01-01

The efficacy of two nanocarriers polyethylene glycol and polyvinyl alcohol magnetic nanoparticles coated with gallic acid (GA) was accomplished via X-ray diffraction, infrared spectroscopy, magnetic measurements, thermal analysis, and TEM. X-ray diffraction and TEM results showed that Fe3O4 nanoparticles were pure iron oxide having spherical shape with the average diameter of 9 nm, compared with 31 nm and 35 nm after coating with polyethylene glycol-GA (FPEGG) and polyvinyl alcohol-GA (FPVAG), respectively. Thermogravimetric analyses proved that after coating the thermal stability was markedly enhanced. Magnetic measurements and Fourier transform infrared (FTIR) revealed that superparamagnetic iron oxide nanoparticles could be successfully coated with two polymers (PEG and PVA) and gallic acid as an active drug. Release behavior of gallic acid from two nanocomposites showed that FPEGG and FPVAG nanocomposites were found to be sustained and governed by pseudo-second-order kinetics. Anticancer activity of the two nanocomposites shows that the FPEGG demonstrated higher anticancer effect on the breast cancer cell lines in almost all concentrations tested compared to FPVAG. PMID:24737969

Formulation of glutaraldehyde disinfectant for alginate impressions.

PubMed

Unemori, M; Matsuya, Y; Matsuya, S; Akashi, A; Mizuno, K; Akamine, A

1999-12-01

The effect of buffer agents incorporated in glutaraldehyde disinfectants on the surface quality of dental models was examined by the measurement of surface roughness, X-ray diffraction analysis and SEM observation. Seven experimental glutaraldehyde disinfectants were prepared using two buffer agents, potassium acetate alone or potassium acetate and sodium hydrogen carbonate in combination. Four kinds of sulfate--zinc, calcium, potassium and magnesium sulfate--were added to these disinfectants in order to accelerate the hydration of calcium sulfate hemihydrate. The impressions treated with the experimental disinfectants for 1 h produced stone surfaces which had significantly lower surface roughness values than those treated with the commercial disinfectants (p < 0.05). The X-ray diffraction analysis and SEM observation showed that these superior surfaces were produced as a result of significant reductions in the amount of residual calcium sulfate hemihydrate. Replacement of buffer agents in commercial glutaraldehyde disinfectants with chemicals such as those studied in the present study will improve the surface quality of dental stone.

Design and synthesis of two luminescent Zn(II)-based coordination polymers with different structures regulated by different solvent system

NASA Astrophysics Data System (ADS)

Wu, Wei-Ping; Wen, Gui-Lin; Liao, Yi; Wang, Jun; Lu, Lu; Wu, Yu; Xie, Bin

2016-08-01

Two new coordination polymers (CPs) [Zn(HL)(H2O)]n (1) and [Zn3(L)2(H2O)2]n·(H2O)n (2), based on a multifunctional ligand combined carboxylate groups and a nitrogen donor group 5-(6-carboxypyridin-2-yl)isophthalic acid (H3L), have been synthesized under different solvent media and fully characterized by powder X-ray diffraction (PXRD), infrared (IR) spectra, elemental analyses (EA) and thermogravimetric analyses (TGA). Single-crystal X-ray diffraction analysis reveals that 1 shows 1D dimeric chain structure, while 2 gives a 3D dense packing framework. Topology analysis illustrates that 2 can be simplified as a 3-nodal net (4, 5, 6-connected net) with the point symbol of {44·62}{46·64}2{48·66·8}. In addition, solid state luminescent properties of two complexes have also been studied in detail, which may act as the potential optical materials.

Effect Of Chromium Underlayer On The Properties Of Nano-Crystalline Diamond Films

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

Garratt, Elias; AlFaify, Salem; Yoshitake, T.

2013-01-11

This paper investigated the effect of chromium underlayer on the structure, microstructure and composition of the nano-crystalline diamond films. Nano-crystalline diamond thin films were deposited at high temperature in microwave-induced plasma diluted with nitrogen, on silicon substrate with a thin film of chromium as an underlayer. The composition, structure and microstructure of the deposited layers were analyzed using non-Rutherford Backscattering Spectrometry, Raman Spectroscopy, Near-Edge X-Ray Absorption Fine Structure, X-ray Diffraction and Atomic Force Microscopy. Nanoindentation studies showed that the films deposited on chromium underlayer have higher hardness values compared to those deposited on silicon without an underlayer. Diamond and graphiticmore » phases of the films evaluated by x-ray and optical spectroscopic analysis determined consistency between sp2 and sp3 phases of carbon in chromium sample to that of diamond grown on silicon. Diffusion of chromium was observed using ion beam analysis which was correlated with the formation of chromium complexes by x-ray diffraction.« less

Measuring the spatial resolution of an optical system in an undergraduate optics laboratory

NASA Astrophysics Data System (ADS)

Leung, Calvin; Donnelly, T. D.

2017-06-01

Two methods of quantifying the spatial resolution of a camera are described, performed, and compared, with the objective of designing an imaging-system experiment for students in an undergraduate optics laboratory. With the goal of characterizing the resolution of a typical digital single-lens reflex (DSLR) camera, we motivate, introduce, and show agreement between traditional test-target contrast measurements and the technique of using Fourier analysis to obtain the modulation transfer function (MTF). The advantages and drawbacks of each method are compared. Finally, we explore the rich optical physics at work in the camera system by calculating the MTF as a function of wavelength and f-number. For example, we find that the Canon 40D demonstrates better spatial resolution at short wavelengths, in accordance with scalar diffraction theory, but is not diffraction-limited, being significantly affected by spherical aberration. The experiment and data analysis routines described here can be built and written in an undergraduate optics lab setting.

Sibutramine characterization and solubility, a theoretical study

NASA Astrophysics Data System (ADS)

Aceves-Hernández, Juan M.; Nicolás Vázquez, Inés; Hinojosa-Torres, Jaime; Penieres Carrillo, Guillermo; Arroyo Razo, Gabriel; Miranda Ruvalcaba, René

2013-04-01

Solubility data from sibutramine (SBA) in a family of alcohols were obtained at different temperatures. Sibutramine was characterized by using thermal analysis and X-ray diffraction technique. Solubility data were obtained by the saturation method. The van't Hoff equation was used to obtain the theoretical solubility values and the ideal solvent activity coefficient. No polymorphic phenomena were found from the X-ray diffraction analysis, even though this compound is a racemic mixture of (+) and (-) enantiomers. Theoretical calculations showed that the polarisable continuum model was able to reproduce the solubility and stability of sibutramine molecule in gas phase, water and a family of alcohols at B3LYP/6-311++G (d,p) level of theory. Dielectric constant, dipolar moment and solubility in water values as physical parameters were used in those theoretical calculations for explaining that behavior. Experimental and theoretical results were compared and good agreement was obtained. Sibutramine solubility increased from methanol to 1-octanol in theoretical and experimental results.

Synthesis, structure and magnetic properties of Sr{sub 2}Fe{sub 1-x}Ga{sub x}MoO{sub 6} (0 {<=} x {<=} 0.6) double perovskites

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

Azad, Abul K., E-mail: aka7@st-andrews.ac.uk; Khan, Abdullah; Eriksson, Sten-G.

2009-12-15

Polycrystalline Sr{sub 2}Fe{sub 1-x}Ga{sub x}MoO{sub 6} (0 {<=} x {<=} 0.6) materials have been synthesized by solid state reaction method and studied by neutron powder diffraction (NPD) and magnetization measurements. Rietveld analysis of the temperature dependent NPD data shows that the compounds crystallize in the tetragonal symmetry in the space group I4/m. The anti-site (AS) defects concentration increases with Ga doping, giving rise to highly B-site disordered materials. Ga doping at the Fe-site decreases the cell volume. The evolution of bond lengths and the cation oxidation states was determined from the Rietveld refinement data. The saturation magnetization and Curie temperaturemore » decreased with the increasing Ga content in the samples. Low temperature neutron diffraction data analysis and magnetization measurements confirm the magnetic interaction as ferrimagnetic in the sample.« less

Hirshfeld surface analyses and crystal structures of supramolecular self-assembly thiourea derivatives directed by non-covalent interactions

NASA Astrophysics Data System (ADS)

Gumus, Ilkay; Solmaz, Ummuhan; Binzet, Gun; Keskin, Ebru; Arslan, Birdal; Arslan, Hakan

2018-04-01

The novel N-(bis(3,5-dimethoxybenzyl)carbamothioyl)-4-R-benzamide (R: H, Cl, CH3 and OCH3) compounds have been synthesized and characterized by FT-IR, 1H NMR and 13C NMR spectroscopy. Their crystal structures were also determined by single-crystal X-ray diffraction studies. Hirshfeld surfaces analysis and their associated two dimensional fingerprint plots of compounds were used as theoretical approach to assess driving force for crystal structure formation via the intermolecular interactions in the crystal lattices of synthesized compounds. The study of X-ray single crystal diffraction and Hirshfeld surfaces analysis of the prepared compounds shows that hydrogen bonding and other weaker interactions such as Nsbnd H⋯S, weak Csbnd H⋯S, Csbnd H⋯O, Csbnd H⋯N and Csbnd H···π intermolecular interactions and π-π stacking, among molecules of synthesized compounds participate in a cooperative way to stabilize the supramolecular structures.

Development of a diffraction imaging flow cytometer

PubMed Central

Jacobs, Kenneth M.; Lu, Jun Q.

2013-01-01

Diffraction images record angle-resolved distribution of scattered light from a particle excited by coherent light and can correlate highly with the 3D morphology of a particle. We present a jet-in-fluid design of flow chamber for acquisition of clear diffraction images in a laminar flow. Diffraction images of polystyrene spheres of different diameters were acquired and found to correlate highly with the calculated ones based on the Mie theory. Fast Fourier transform analysis indicated that the measured images can be used to extract sphere diameter values. These results demonstrate the significant potentials of high-throughput diffraction imaging flow cytometry for extracting 3D morphological features of cells. PMID:19794790

AUSPEX: a graphical tool for X-ray diffraction data analysis.

PubMed

Thorn, Andrea; Parkhurst, James; Emsley, Paul; Nicholls, Robert A; Vollmar, Melanie; Evans, Gwyndaf; Murshudov, Garib N

2017-09-01

In this paper, AUSPEX, a new software tool for experimental X-ray data analysis, is presented. Exploring the behaviour of diffraction intensities and the associated estimated uncertainties facilitates the discovery of underlying problems and can help users to improve their data acquisition and processing in order to obtain better structural models. The program enables users to inspect the distribution of observed intensities (or amplitudes) against resolution as well as the associated estimated uncertainties (sigmas). It is demonstrated how AUSPEX can be used to visually and automatically detect ice-ring artefacts in integrated X-ray diffraction data. Such artefacts can hamper structure determination, but may be difficult to identify from the raw diffraction images produced by modern pixel detectors. The analysis suggests that a significant portion of the data sets deposited in the PDB contain ice-ring artefacts. Furthermore, it is demonstrated how other problems in experimental X-ray data caused, for example, by scaling and data-conversion procedures can be detected by AUSPEX.

Individual analysis of inter and intragrain defects in electrically characterized polycrystalline silicon nanowire TFTs by multicomponent dark-field imaging based on nanobeam electron diffraction two-dimensional mapping

NASA Astrophysics Data System (ADS)

Asano, Takanori; Takaishi, Riichiro; Oda, Minoru; Sakuma, Kiwamu; Saitoh, Masumi; Tanaka, Hiroki

2018-04-01

We visualize the grain structures for individual nanosized thin film transistors (TFTs), which are electrically characterized, with an improved data processing technique for the dark-field image reconstruction of nanobeam electron diffraction maps. Our individual crystal analysis gives the one-to-one correspondence of TFTs with different grain boundary structures, such as random and coherent boundaries, to the characteristic degradations of ON-current and threshold voltage. Furthermore, the local crystalline uniformity inside a single grain is detected as the difference in diffraction intensity distribution.

Crystallization and X-ray diffraction analysis of a catalytic domain of hyperthermophilic chitinase from Pyrococcus furiosus

PubMed Central

Mine, Shouhei; Nakamura, Tsutomu; Hirata, Kunio; Ishikawa, Kazuhiko; Hagihara, Yoshihisa; Uegaki, Koichi

2006-01-01

The crystallization and preliminary X-ray diffraction analysis of a catalytic domain of chitinase (PF1233 gene) from the hyperthermophilic archaeon Pyrococcus furiosus is reported. The recombinant protein, prepared using an Escherichia coli expression system, was crystallized by the hanging-drop vapour-diffusion method. An X-ray diffraction data set was collected at the undulator beamline BL44XU at SPring-8 to a resolution of 1.50 Å. The crystals belong to space group P212121, with unit-cell parameters a = 90.0, b = 92.8, c = 107.2 Å. PMID:16880559

Fixture for supporting and aligning a sample to be analyzed in an x-ray diffraction apparatus

DOEpatents

Green, L.A.; Heck, J.L. Jr.

1985-04-23

A fixture is provided for supporting and aligning small samples of material on a goniometer for x-ray diffraction analysis. A sample-containing capillary is accurately positioned for rotation in the x-ray beam by selectively adjusting the fixture to position the capillary relative to the x and y axes thereof to prevent wobble and position the sample along the z axis or the axis of rotation. By employing the subject fixture relatively small samples of materials can be analyzed in an x-ray diffraction apparatus previously limited to the analysis of much larger samples.

Fixture for supporting and aligning a sample to be analyzed in an X-ray diffraction apparatus

DOEpatents

Green, Lanny A.; Heck, Jr., Joaquim L.

1987-01-01

A fixture is provided for supporting and aligning small samples of material on a goniometer for X-ray diffraction analysis. A sample-containing capillary is accurately positioned for rotation in the X-ray beam by selectively adjusting the fixture to position the capillary relative to the x and y axes thereof to prevent wobble and position the sample along the z axis or the axis of rotation. By employing the subject fixture relatively small samples of materials can be analyzed in an X-ray diffraction apparatus previously limited to the analysis of much larger samples.

Extracellular synthesis of silver nanoparticles using the leaf extract of Coleus amboinicus Lour

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

Narayanan, Kannan Badri; Sakthivel, Natarajan, E-mail: puns2005@gmail.com

2011-10-15

Highlights: {yields} Synthesis of AgNPs using the leaf extract of Coleus amboinicus L. was described. {yields} UV-vis absorption spectra showed the formation of isotrophic AgNPs at 437 nm in 6 h. {yields} XRD analysis showed intense peaks corresponding to fcc structure of AgNPs. {yields} HR-TEM analysis revealed the formation of stable anisotrophic and isotrophic AgNPs. -- Abstract: In the present investigation, Coleus amboinicus Lour. leaf extract-mediated green chemistry approach for the synthesis of silver nanoparticles was described. The nanoparticles were characterized by ultraviolet-visible (UV-Vis) spectroscopy, X-ray diffraction (XRD), energy dispersive X-ray analysis (EDAX), Fourier transform infrared spectroscopy (FTIR) and transmissionmore » electron microscopy (TEM). The influence of leaf extract on the control of size and shape of silver nanoparticles is reported. Upon an increase in the concentration of leaf extract, there was a shift in the shape of nanoparticles from anisotrophic nanostructures like triangle, decahedral and hexagonal to isotrophic spherical nanoparticles. Crystalline nature of fcc structured nanoparticles was confirmed by XRD spectrum with peaks corresponding to (1 1 1), (2 0 0), (2 2 0) and (3 1 1) planes and bright circular spots in the selected-area electron diffraction (SAED). Such environment friendly and sustainable methods are non-toxic, cheap and alternative to hazardous chemical procedures.« less

Application of several physical techniques in the total analysis of a canine urinary calculus.

PubMed

Rodgers, A L; Mezzabotta, M; Mulder, K J; Nassimbeni, L R

1981-06-01

A single calculus from the bladder of a Beagle bitch has been analyzed by a multiple technique approach employing x-ray diffraction, infrared spectroscopy, scanning electron microscopy, x-ray fluorescence spectrometry, atomic absorption spectrophotometry and density gradient fractionation. The qualitative and quantitative data obtained showed excellent agreement, lending confidence to such an approach for the evaluation and understanding of stone disease.

Accurate Modeling of X-ray Extinction by Interstellar Grains

NASA Astrophysics Data System (ADS)

Hoffman, John; Draine, B. T.

2016-02-01

Interstellar abundance determinations from fits to X-ray absorption edges often rely on the incorrect assumption that scattering is insignificant and can be ignored. We show instead that scattering contributes significantly to the attenuation of X-rays for realistic dust grain size distributions and substantially modifies the spectrum near absorption edges of elements present in grains. The dust attenuation modules used in major X-ray spectral fitting programs do not take this into account. We show that the consequences of neglecting scattering on the determination of interstellar elemental abundances are modest; however, scattering (along with uncertainties in the grain size distribution) must be taken into account when near-edge extinction fine structure is used to infer dust mineralogy. We advertise the benefits and accuracy of anomalous diffraction theory for both X-ray halo analysis and near edge absorption studies. We present an open source Fortran suite, General Geometry Anomalous Diffraction Theory (GGADT), that calculates X-ray absorption, scattering, and differential scattering cross sections for grains of arbitrary geometry and composition.

Green synthesis, characterization and some physico-chemical studies on a novel intermolecular compound; 4-nitro-o-phenylenediamine-N, N-dimethylaminobenzaldehyde system

NASA Astrophysics Data System (ADS)

Rai, U. S.; Singh, Manjeet; Rai, R. N.

2017-09-01

An inter-molecular compound (IMC) L1 was synthesized by taking 1:1 molar ratio of p-nitro-o-phenylenediamine (NOPDA) and N, N-dimethylaminobenzaldehyde (DMAB) via thermally initiated solid state reaction. It was characterized by X-ray diffraction, spectral and optical studies. The single crystal of the (L1) was grown from saturated solution of ethanol using slow evaporation technique at 29 °C. From the single crystal X-ray diffraction analysis, it can be inferred that it crystallizes in triclinic unit cell with P-1 space group (CCDC No 1422765). Absorption spectrum of IMC (L1) shows a band at 318 nm attributed to the intra-molecular charge-transfer (ICT) excited state absorption and the other band at 376 nm is due to n→π* transition. The IMC (L1) shows a strong fluorescence at 418 nm with a Stokes shift (≈100 nm) and quantum efficiency (0.22) upon excitation in methyl alcohol at 318 nm.

Dispersion of speckle suppression efficiency for binary DOE structures: spectral domain and coherent matrix approaches.

PubMed

Lapchuk, Anatoliy; Prygun, Olexandr; Fu, Minglei; Le, Zichun; Xiong, Qiyuan; Kryuchyn, Andriy

2017-06-26

We present the first general theoretical description of speckle suppression efficiency based on an active diffractive optical element (DOE). The approach is based on spectral analysis of diffracted beams and a coherent matrix. Analytical formulae are obtained for the dispersion of speckle suppression efficiency using different DOE structures and different DOE activation methods. We show that a one-sided 2D DOE structure has smaller speckle suppression range than a two-sided 1D DOE structure. Both DOE structures have sufficient speckle suppression range to suppress low-order speckles in the entire visible range, but only the two-sided 1D DOE can suppress higher-order speckles. We also show that a linear shift 2D DOE in a laser projector with a large numerical aperture has higher effective speckle suppression efficiency than the method using switching or step-wise shift DOE structures. The generalized theoretical models elucidate the mechanism and practical realization of speckle suppression.

Overexpression, purification and crystallization of a choline-binding protein CbpI from Streptococcus pneumoniae

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

Paterson, Neil G., E-mail: neison@chem.gla.ac.uk; Riboldi-Tunicliffe, Alan; Mitchell, Timothy J.

2006-07-01

The choline-binding protein CbpI from S. pneumoniae has been purified and crystallized and diffraction data have been collected to 3.5 Å resolution. The choline-binding protein CbpI from Streptococcus pneumoniae is a 23.4 kDa protein with no known function. The protein has been successfully purified initially using Ni–NTA chromatography and to homogeneity using Q-Sepharose ion-exchange resin as an affinity column. CbpI was crystallized using PEG 3350 as a precipitant and X-ray crystallographic analysis showed that the crystals belonged to the tetragonal space group P4, with unit-cell parameters a = b = 83.31, c = 80.29 Å, α = β = γmore » = 90°. The crystal contains two molecules in the asymmetric unit with a solvent content of 55.7% (V{sub M} = 2.77 Å{sup 3} Da{sup −1}) and shows a diffraction limit of 3.5 Å.« less

X-ray Diffraction and Rietveld Refinement in Deferrified Clays for Forensic Science.

PubMed

Prandel, Luis V; Melo, Vander de F; Brinatti, André M; Saab, Sérgio da C; Salvador, Fábio A S

2018-01-01

Soil vestiges might provide information about a crime scene. The Rietveld method with X-ray diffraction data (RM-XRD) is a nondestructive technique that makes it possible to characterize minerals present in the soils. Soil clays from the metropolitan region of Curitiba (Brazil) were submitted to DCB treatment and analyzed using XRD with CuK α radiation in the step-scan mode (0.02° 2θ/5 s). The GSAS+EXPGUI software was used for RM refinement. The RM-XRD results, together with the principal component analysis (PCA) (52.6% total variance), showed the kaolinite predominance in most analyzed samples and the highest quartz contents in "site 1." Higher anatase, and gibbsite and muscovite contents influenced discrimination, mainly in "site 3" and "site 1," respectively. These results were enough to discriminate clays of four sites and two horizons using a reduced amount of sample showing that the technique can be applied to the investigation into soil vestiges. © 2017 American Academy of Forensic Sciences.

Fabrication of hierarchical core-shell polydopamine@MgAl-LDHs composites for the efficient enrichment of radionuclides

NASA Astrophysics Data System (ADS)

Zhu, Kairuo; Lu, Songhua; Gao, Yang; Zhang, Rui; Tan, Xiaoli; Chen, Changlun

2017-02-01

Novel hierarchical core/shell structured polydopamine@MgAl-layered double hydroxides (PDA@MgAl-LDHs) composites involving MgAl-layered double hydroxide shells and PDA cores were fabricated thought one-pot coprecipitation assembly and methodically characterized by X-ray diffraction, Fourier transformed infrared spectroscopy, scanning/transmission electron microscopy, selected area electron diffraction, elemental mapping, thermogravimetric analysis and X-ray photoelectron spectroscopy technologies. U(VI) and Eu(III) sorption experiments showed that the PDA@MgAl-LDHs exhibited higher sorption ability with a maximum sorption capacity of 142.86 and 76.02 mg/g at 298 K and pH 4.5, respectively. More importantly, according to XPS analyses, U(VI) and Eu(III) were sorbed on PDA@MgAl-LDHs via oxygen-containing functional groups, and the chemical affinity of U(VI) by oxygen-containing functional groups is higher than that of Eu(III). These observations show great expectations in the enrichment of radionuclides from aquatic environments by PDA@MgAl-LDHs.

Phase equilibria in the Bi 2TeO 5Bi 2SeO 5 system and a high temperature neutron powder diffraction study of Bi 2SeO 5

NASA Astrophysics Data System (ADS)

Dityatyev, Oleg A.; Smidt, Peer; Stefanovich, Sergey Yu; Lightfoot, Philip; Dolgikh, Valery A.; Opperman, Heinrich

2004-09-01

Phase equilibria in the Bi 2TeO 5Bi 2SeO 5 system were studied by X-ray, DTA and second harmonic generation (SHG). The samples were synthesized by solid state reactions of the Bi, Te and Se oxides. The phase diagram is interpreted as a quasibinary peritectic one with wide ranges of solid solutions on the basis of both compounds. The SHG study showed Bi 2SeO 5 to undergo a phase transition at about 250 °C. Neutron diffraction (25-650 °C) showed no major changes in the structure of Bi 2SeO 5 at high temperatures. However, the analysis of the oxygen atom thermal factors and site occupancies suggested that the mechanism of the phase transformation is an order-disorder transition involving reorientation of the SeO 3 group.

Effect of intrinsic zinc oxide coating on the properties of Al-doped zinc oxide nanorod arrays

NASA Astrophysics Data System (ADS)

Saidi, S. A.; Mamat, M. H.; Ismail, A. S.; Malek, M. F.; Yusoff, M. M.; Sin, N. D. Md.; Zoolfakar, A. S.; Khusaimi, Z.; Rusop, M.

2018-05-01

The aim of this study was to explore the influence of intrinsic zinc oxide (ZnO) coating fabricated by a simple immersion method. X-ray powder diffraction (XRD) analysis indicated that the Al-doped ZnO nanorod arrays films had a hexagonal wurtzite structure, similar to that of an intrinsic ZnO coating. Structural properties of the samples were characterised using field emission scanning electron microscopy (FESEM; JEOL JSM-7600F) and optical properties using X-ray diffraction (XRD). The XRD results showed that all films were crystallized under hexagonal wurtzite structure and presented a preferential orientation along the c-axis (002) was obtained. The XRD results showed that the intrinsic ZnO coating material had a strong orientation, whereas the ZnO was randomly oriented. Overall these results indicate that intrinsic ZnO coating are pontetial for the creation of functional materials such as barrier protection, optoelectronic devices, humidity sensor and ultraviolet photoconductive sensor.

Occurrence of amylose-lipid complexes in teff and maize starch biphasic pastes.

PubMed

Wokadala, Obiro Cuthbert; Ray, Suprakas Sinha; Emmambux, Mohammad Naushad

2012-09-01

The occurrence of amylose-lipid complexes was determined in maize and teff starch biphasic pastes i.e. peak viscosity pastes at short and prolonged pasting times. Maize and teff starches were pasted for 11.5 and 130 min with or without added stearic acid followed by thermo-stable alpha-amylase hydrolysis in a rapid visco-analyzer. X-ray diffraction analysis of pastes before and residues after hydrolysis showed crystalline V-amylose diffraction patterns for the starches pasted for a prolonged time with added stearic acid while less distinct V-amylose patterns with non-complexed stearic acid peaks were observed with a short pasting time. Differential scanning calorimetry of pastes before and residues after paste hydrolysis showed that Type I amylose-lipid complexes were formed after pasting for the short duration with added stearic acid, while Type II complexes are formed after pasting for the prolonged time. The present research provides evidence that amylose-lipid complexes play an important role in starch biphasic pasting. Copyright © 2012 Elsevier Ltd. All rights reserved.

Sulfaguanidine cocrystals: Synthesis, structural characterization and their antibacterial and hemolytic analysis.

PubMed

Abidi, Syed Sibte Asghar; Azim, Yasser; Khan, Shahper Nazeer; Khan, Asad U

2018-02-05

Sulfaguanidine (SG), belongs to the class of sulfonamide drug used as an effective antibiotic. In the present work, using crystal engineering approach two novel cocrystals of SG were synthesized (SG-TBA and SG-PT) with thiobarbutaric acid (TBA) and 1,10-phenanthroline (PT), characterized by solid state techniques viz., powder X-ray diffraction (PXRD), fourier transform infrared spectroscopy (FT-IR), differential scanning calorimetry (DSC) and the crystal structures were determined by single crystal X-ray diffraction studies. A comparative antibacterial activity and hemolytic potential was done on SG drug, coformers and their cocrystals. The tested cocrystals formulations showed almost two fold higher antibacterial activity against the tested strains of bacteria Gram-positive bacteria (S. mutans and E. faecalis) and Gram-negative bacteria (E. coli, K. pneumonia and E. clocae) over SG alone and their coformers. Cocrystal SG-TBA showed better antibacterial activity and reduced hemolysis, thereby, reduced cytotoxicity than SG-PT. Copyright © 2017 Elsevier B.V. All rights reserved.

High-resolution inelastic neutron scattering and neutron powder diffraction study of the adsorption of dihydrogen by the Cu(II) metal-organic framework material HKUST-1

NASA Astrophysics Data System (ADS)

Callear, Samantha K.; Ramirez-Cuesta, Anibal J.; David, William I. F.; Millange, Franck; Walton, Richard I.

2013-12-01

We present new high-resolution inelastic neutron scattering (INS) spectra (measured using the TOSCA and MARI instruments at ISIS) and powder neutron diffraction data (measured on the diffractometer WISH at ISIS) from the interaction of the prototypical metal-organic framework HKUST-1 with various dosages of dihydrogen gas. The INS spectra show direct evidence for the sequential occupation of various distinct sites for dihydrogen in the metal-organic framework, whose population is adjusted during increasing loading of the guest. The superior resolution of TOSCA reveals subtle features in the spectra, not previously reported, including evidence for split signals, while complementary spectra recorded on MARI present full information in energy and momentum transfer. The analysis of the powder neutron patterns using the Rietveld method shows a consistent picture, allowing the crystallographic indenisation of binding sites for dihydrogen, thus building a comprehensive picture of the interaction of the guest with the nanoporous host.

Teaching optical phenomena with Tracker

NASA Astrophysics Data System (ADS)

Rodrigues, M.; Simeão Carvalho, P.

2014-11-01

Since the invention and dissemination of domestic laser pointers, observing optical phenomena is a relatively easy task. Any student can buy a laser and experience at home, in a qualitative way, the reflection, refraction and even diffraction phenomena of light. However, quantitative experiments need instruments of high precision that have a relatively complex setup. Fortunately, nowadays it is possible to analyse optical phenomena in a simple and quantitative way using the freeware video analysis software ‘Tracker’. In this paper, we show the advantages of video-based experimental activities for teaching concepts in optics. We intend to show: (a) how easy the study of such phenomena can be, even at home, because only simple materials are needed, and Tracker provides the necessary measuring instruments; and (b) how we can use Tracker to improve students’ understanding of some optical concepts. We give examples using video modelling to study the laws of reflection, Snell’s laws, focal distances in lenses and mirrors, and diffraction phenomena, which we hope will motivate teachers to implement it in their own classes and schools.

Synthesis of boron nitride nanostructures from catalyst of iron compounds via thermal chemical vapor deposition technique

NASA Astrophysics Data System (ADS)

da Silva, Wellington M.; Ribeiro, Hélio; Ferreira, Tiago H.; Ladeira, Luiz O.; Sousa, Edésia M. B.

2017-05-01

For the first time, patterned growth of boron nitride nanostructures (BNNs) is achieved by thermal chemical vapor deposition (TCVD) technique at 1150 °C using a mixture of FeS/Fe2O3 catalyst supported in alumina nanostructured, boron amorphous and ammonia (NH3) as reagent gas. This innovative catalyst was synthesized in our laboratory and systematically characterized. The materials were characterized by X-ray diffraction (XRD), Raman spectroscopy, Fourier-transform infrared spectroscopy (FTIR), Thermogravimetric analysis (TGA), Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). The X-ray diffraction profile of the synthesized catalyst indicates the coexistence of three different crystal structures showing the presence of a cubic structure of iron oxide and iron sulfide besides the gamma alumina (γ) phase. The results show that boron nitride bamboo-like nanotubes (BNNTs) and hexagonal boron nitride (h-BN) nanosheets were successfully synthesized. Furthermore, the important contribution of this work is the manufacture of BNNs from FeS/Fe2O3 mixture.

Two-dimensional collagen-graphene as colloidal templates for biocompatible inorganic nanomaterial synthesis

PubMed Central

Kumari, Divya; Sheikh, Lubna; Bhattacharya, Soumya; Webster, Thomas J; Nayar, Suprabha

2017-01-01

In this study, natural graphite was first converted to collagen-graphene composites and then used as templates for the synthesis of nanoparticles of silver, iron oxide, and hydroxyapatite. X-ray diffraction did not show any diffraction peaks of graphene in the composites after inorganic nucleation, compared to the naked composite which showed (002) and (004) peaks. Scanning electron micrographs showed lateral gluing/docking of these composites, possibly driven by an electrostatic attraction between the positive layers of one stack and negative layers of another, which became distorted after inorganic nucleation. Docking resulted in single layer-like characteristics in certain places, as seen under transmission electron microscopy, but sp2/sp3 ratios from Raman analysis inferred three-layer composite formation. Strain-induced folding of these layers into uniform clusters at the point of critical nucleation, revealed beautiful microstructures under scanning electron microscopy. Lastly, cell viability studies using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assays showed the highest cell viability for the collagen-graphene-hydroxyapatite composites. In this manner, this study provided – to the field of nanomedicine – a new process for the synthesis of several nanoparticles (with low toxicity) of high interest for numerous medical applications. PMID:28553102

Two-dimensional collagen-graphene as colloidal templates for biocompatible inorganic nanomaterial synthesis.

PubMed

Kumari, Divya; Sheikh, Lubna; Bhattacharya, Soumya; Webster, Thomas J; Nayar, Suprabha

2017-01-01

In this study, natural graphite was first converted to collagen-graphene composites and then used as templates for the synthesis of nanoparticles of silver, iron oxide, and hydroxyapatite. X-ray diffraction did not show any diffraction peaks of graphene in the composites after inorganic nucleation, compared to the naked composite which showed (002) and (004) peaks. Scanning electron micrographs showed lateral gluing/docking of these composites, possibly driven by an electrostatic attraction between the positive layers of one stack and negative layers of another, which became distorted after inorganic nucleation. Docking resulted in single layer-like characteristics in certain places, as seen under transmission electron microscopy, but sp 2 /sp 3 ratios from Raman analysis inferred three-layer composite formation. Strain-induced folding of these layers into uniform clusters at the point of critical nucleation, revealed beautiful microstructures under scanning electron microscopy. Lastly, cell viability studies using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assays showed the highest cell viability for the collagen-graphene-hydroxyapatite composites. In this manner, this study provided - to the field of nanomedicine - a new process for the synthesis of several nanoparticles (with low toxicity) of high interest for numerous medical applications.

Unravelling the low thermal expansion coefficient of cation-substituted YBaCo 4O 7+δ

DOE PAGES

Manthiram, Arumugam; Huq, Ashfia; Kan, Wang Hay; ...

2016-01-12

With an aim to understand the origin of the low thermal expansion coefficients (TECs), cation substituted YBaCo 4O 7-type oxides have been investigated by in-situ neutron diffraction, bond valence sum (BVS), thermogravimetric analysis, and dilatometry. The compositions YBaCo 4O 7+δ, Y 0.9ln 0.1BaCo 3ZnO 7+δ, and Y 0.9ln 0.1BaCo 3Zn 0.6Fe 0.4O 7+δ) were synthesized by solid-state reaction at 1200 °C. Here, Rietveld refinement of the joint synchrotron X-ray and neutron diffraction data shows that the Zn and Fe dopants have different preferences to substitute the Co ions in the 6c and 2a sites.

Anisotropic stress in narrow sGe fin field-effect transistor channels measured using nano-focused Raman spectroscopy

NASA Astrophysics Data System (ADS)

Nuytten, T.; Bogdanowicz, J.; Witters, L.; Eneman, G.; Hantschel, T.; Schulze, A.; Favia, P.; Bender, H.; De Wolf, I.; Vandervorst, W.

2018-05-01

The continued importance of strain engineering in semiconductor technology demands fast and reliable stress metrology that is non-destructive and process line-compatible. Raman spectroscopy meets these requirements but the diffraction limit prevents its application in current and future technology nodes. We show that nano-focused Raman scattering overcomes these limitations and can be combined with oil-immersion to obtain quantitative anisotropic stress measurements. We demonstrate accurate stress characterization in strained Ge fin field-effect transistor channels without sample preparation or advanced microscopy. The detailed analysis of the enhanced Raman response from a periodic array of 20 nm-wide Ge fins provides direct access to the stress levels inside the nanoscale channel, and the results are validated using nano-beam diffraction measurements.

Crystallization and preliminary X-ray diffraction analysis of the small laccase from Streptomyces coelicolor

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

Skálová, Tereza, E-mail: skalova@imc.cas.cz; Dohnálek, Jan; Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnicka 10, 162 53 Praha 6

2007-12-01

The expression, purification and crystallization of the small laccase from S. coelicolor are reported. Diffraction data were collected to 3 Å resolution. The small bacterial laccase from the actinobacterium Streptomyces coelicolor which lacks the second of the three domains of the laccases structurally characterized to date was crystallized. This multi-copper phenol oxidase crystallizes in a primitive tetragonal lattice, with unit-cell parameters a = b = 179.8, c = 175.3 Å. The crystals belong to either space group P4{sub 1}2{sub 1}2 or P4{sub 3}2{sub 1}2. The self-rotation function shows the presence of a noncrystallographic threefold axis in the structure. Phases willmore » be determined from the anomalous signal of the natively present copper ions.« less

Structural properties and electrochemistry of α-LiFeO2

NASA Astrophysics Data System (ADS)

Abdel-Ghany, A. E.; Mauger, A.; Groult, H.; Zaghib, K.; Julien, C. M.

2012-01-01

In this work, we study the physico-chemistry and electrochemistry of lithium ferrite synthesized by solid-state reaction. Characterization included X-ray diffraction (XRD), scanning electronic microscopy (SEM), Raman scattering (RS), Fourier transform infrared spectroscopy (FTIR), and SQUID magnetometry. XRD peaks gradually sharpen with increasing firing temperature; all the diffraction peaks can be indexed to the cubic α-LiFeO2 phase (Fm3m space group) with the refined cell parameter a = 4.155 Å. RS and FTIR spectra show the vibrational modes due to covalent Fe-O bonds and the Li-cage mode at low-frequency. The electrochemical properties of Li/LiFeO2 are revisited along with the post-mortem analysis of the positive electrode material using XRD and Raman experiments.

Preparation of Al-Ti Master Alloys by Aluminothermic Reduction of TiO2 in Cryolite Melts at 960°C

NASA Astrophysics Data System (ADS)

Liu, Aimin; Xie, Kaiyu; Li, Liangxing; Shi, Zhongning; Hu, Xianwei; Xu, Junli; Gao, Bingliang; Wang, Zhaowen

Al-Ti master alloys were prepared by aluminothermic reduction between the dissolved titanium dioxide and aluminum in cryolite melts at 960°C. The kinetic analysis by differential scanning calorimetry indicated that the apparent activation energy of the reaction of reducing titanium dioxide by aluminium is 22.3 kJ/mol, and the reaction order is 0.5. The products were analyzed by means of X-ray diffraction, X-ray fluorescence, scanning electron microscopy and energy dispersive spectrometer. Results from X-ray diffraction showed that the phase compositions of produced alloys are Al and Al3Ti. In addition, Al-Ti master alloys containing 2-6 mass% Ti were formed at different reduction time of 2-5h in aluminothermic reduction experiment.

X-Ray Diffraction and the Discovery of the Structure of DNA

ERIC Educational Resources Information Center

Crouse, David T.

2007-01-01

A method is described for teaching the analysis of X-ray diffraction of DNA through a series of steps utilizing the original methods used by James Watson, Francis Crick, Maurice Wilkins and Rosalind Franklin. The X-ray diffraction pattern led to the conclusion of the basic helical structure of DNA and its dimensions while basic chemical principles…

Inflection point caustic problems and solutions for high-gain dual-shaped reflectors

NASA Technical Reports Server (NTRS)

Galindo-Israel, Victor; Veruttipong, Thavath; Imbriale, William; Rengarajan, Sembiam

1990-01-01

The singular nature of the uniform geometrical theory of diffraction (UTD) subreflector scattered field at the vicinity of the main reflector edge (for a high-gain antenna design) is investigated. It is shown that the singularity in the UTD edge-diffracted and slope-diffracted fields is due to the reflection distance parameter approaching infinity in the transition functions. While the geometrical optics (GO) and UTD edge-diffracted fields exhibit singularities of the same order, the edge slope-diffracted field singularity is more significant and is substantial for greater subreflector edge tapers. The diffraction analysis of such a subreflector in the vicinity of the main reflector edge has been carried out efficiently and accurately by a stationary phase evaluation of the phi-integral, whereas the theta-integral is carried out numerically. Computational results from UTD and physical optics (PO) analysis of a 34-m ground station dual-shaped reflector confirm the analytical formulations for both circularly symmetric and offset asymmetric subreflectors. It is concluded that the proposed PO(theta)GO(phi) technique can be used to study the spillover or noise temperature characteristics of a high-gain reflector antenna efficiently and accurately.

Image quality affected by diffraction of aperture structure arrangement in transparent active-matrix organic light-emitting diode displays.

PubMed

Tsai, Yu-Hsiang; Huang, Mao-Hsiu; Jeng, Wei-de; Huang, Ting-Wei; Lo, Kuo-Lung; Ou-Yang, Mang

2015-10-01

Transparent display is one of the main technologies in next-generation displays, especially for augmented reality applications. An aperture structure is attached on each display pixel to partition them into transparent and black regions. However, diffraction blurs caused by the aperture structure typically degrade the transparent image when the light from a background object passes through finite aperture window. In this paper, the diffraction effect of an active-matrix organic light-emitting diode display (AMOLED) is studied. Several aperture structures have been proposed and implemented. Based on theoretical analysis and simulation, the appropriate aperture structure will effectively reduce the blur. The analysis data are also consistent with the experimental results. Compared with the various transparent aperture structure on AMOLED, diffraction width (zero energy position of diffraction pattern) of the optimize aperture structure can be reduced 63% and 31% in the x and y directions in CASE 3. Associated with a lenticular lens on the aperture structure, the improvement could reach to 77% and 54% of diffraction width in the x and y directions. Modulation transfer function and practical images are provided to evaluate the improvement of image blurs.

Visible diffraction from quasi-crystalline arrays of carbon nanotubes

NASA Astrophysics Data System (ADS)

Butler, Timothy P.; Butt, Haider; Wilkinson, Timothy D.; Amaratunga, Gehan A. J.

2015-08-01

Large area arrays of vertically-aligned carbon nanotubes (VACNTs) are patterned in a quasi-crystalline Penrose tile arrangement through electron beam lithography definition of Ni catalyst dots and subsequent nanotube growth by plasma-enhanced chemical vapour deposition. When illuminated with a 532 nm laser beam high-quality and remarkable diffraction patterns are seen. The diffraction is well matched to theoretical calculations which assume apertures to be present at the location of the VACNTs for transmitted light. The results show that VACNTs act as diffractive elements in reflection and can be used as spatially phased arrays for producing tailored diffraction patterns.

The continuous reinvention of diffractive optics

NASA Astrophysics Data System (ADS)

Kress, Bernard C.

2004-02-01

We show in this paper how the field of diffractive optics has moved during these past twenty years from academic research to main stream industry and consumer electronics. We analyze the main driving forces, the various enabling technologies and techniques for both design, fabrication and mass production of diffractive optics, and the successive markets in which this technology has been able to provide economically viable solutions to specific industrials needs. More specifically, we will see how niche applications making use of special features of diffractive optics seem to survive the applications involving the same diffractives, issued from the successive main technology driven investment bubbles.

A phase-stepped point diffraction interferometer using liquid crystals

NASA Technical Reports Server (NTRS)

Mercer, Carolyn R.; Creath, Katherine; Rashidnia, Nasser

1995-01-01

A new instrument, the liquid crystal point diffraction interferometer (LCPDI), has been developed for the measurement of phase objects. This instrument maintains the compact, robust design of Linnik's point diffraction interferometer (PDI) and adds to it phase stepping capability for quantitative interferogram analysis. The result is a compact, simple to align, environmentally insensitive interferometer capable of accurately measuring optical wavefronts with high data density and with automated data reduction. The design of the LCPDI is briefly discussed. An algorithm is presented for eliminating phase measurement error caused by object beam intensity variation from frame-to-frame. The LCPDI is demonstrated by measuring the temperature distribution across a heated chamber filled with silicone oil. The measured results are compared to independently measured results and show excellent agreement with them. It is expected that this instrument will have application in the fluid sciences as a diagnostic tool, particularly in space based applications where autonomy, robustness, and compactness are desirable qualities. It should also be useful for the testing of optical elements, provided a master is available for comparison.

Clay pigment structure characterisation as a guide for provenance determination--a comparison between laboratory powder micro-XRD and synchrotron radiation XRD.

PubMed

Švarcová, Silvie; Bezdička, Petr; Hradil, David; Hradilová, Janka; Žižak, Ivo

2011-01-01

Application of X-ray diffraction (XRD)-based techniques in the analysis of painted artworks is not only beneficial for indisputable identification of crystal constituents in colour layers, but it can also bring insight in material crystal structure, which can be affected by their geological formation, manufacturing procedure or secondary changes. This knowledge might be helpful for art historic evaluation of an artwork as well as for its conservation. By way of example of kaolinite, we show that classification of its crystal structure order based on XRD data is useful for estimation of its provenance. We found kaolinite in the preparation layer of a Gothic wall painting in a Czech church situated near Karlovy Vary, where there are important kaolin deposits. Comparing reference kaolin materials from eight various Czech deposits, we found that these can be differentiated just according to the kaolinite crystallinity. Within this study, we compared laboratory powder X-ray micro-diffraction (micro-XRD) with synchrotron radiation X-ray diffraction analysing the same real sample. We found that both techniques led to the same results.

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

Aldridge, James D.; Womick, Jordan M.; Rosmus, Kimberly A.

Novel quaternary lanthanide-substituted oxides of stoichiometry LnxY2-xTi2O7 (where Ln is lanthanum, neodymium, samarium, gadolinium, or ytterbium) were prepared by traditional high-temperature, solid-state techniques and characterized by X-ray powder diffraction. Samples with nominal values of x up to 1.0 were attempted. The well-studied ternary cubic pyrochlore compound yttrium titanium oxide (Y2Ti2O7, space group Fd-3m, Z = 8), served as a parent structural framework in which Ln3+ cations were substituted on the Y3+ site. Laboratory-grade X-ray powder diffraction data revealed pure quaternary pyrochlore phases for LnxY2-xTi2O7 with x ≤ 0.2. Pyrochlore phase purity was verified by Rietveld analysis using high-resolution synchrotron X-raymore » powder diffraction data when x ≤ 0.2, however, for La3+ substitution specifically, pure quaternary pyrochlore formed at x<0.1. Band gap energies on selected samples were determined using optical diffuse reflectance spectroscopy and showed that these materials can be classified as electrical insulators with indirect band gap energies around 3.7 eV.« less

Resolution extension by image summing in serial femtosecond crystallography of two-dimensional membrane-protein crystals

DOE PAGES

Casadei, Cecilia M.; Tsai, Ching-Ju; Barty, Anton; ...

2018-01-01

Previous proof-of-concept measurements on single-layer two-dimensional membrane-protein crystals performed at X-ray free-electron lasers (FELs) have demonstrated that the collection of meaningful diffraction patterns, which is not possible at synchrotrons because of radiation-damage issues, is feasible. Here, the results obtained from the analysis of a thousand single-shot, room-temperature X-ray FEL diffraction images from two-dimensional crystals of a bacteriorhodopsin mutant are reported in detail. The high redundancy in the measurements boosts the intensity signal-to-noise ratio, so that the values of the diffracted intensities can be reliably determined down to the detector-edge resolution of 4 Å. The results show that two-dimensional serial crystallography atmore » X-ray FELs is a suitable method to study membrane proteins to near-atomic length scales at ambient temperature. The method presented here can be extended to pump–probe studies of optically triggered structural changes on submillisecond timescales in two-dimensional crystals, which allow functionally relevant large-scale motions that may be quenched in three-dimensional crystals.« less

Resolution extension by image summing in serial femtosecond crystallography of two-dimensional membrane-protein crystals

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

Casadei, Cecilia M.; Tsai, Ching-Ju; Barty, Anton

Previous proof-of-concept measurements on single-layer two-dimensional membrane-protein crystals performed at X-ray free-electron lasers (FELs) have demonstrated that the collection of meaningful diffraction patterns, which is not possible at synchrotrons because of radiation-damage issues, is feasible. Here, the results obtained from the analysis of a thousand single-shot, room-temperature X-ray FEL diffraction images from two-dimensional crystals of a bacteriorhodopsin mutant are reported in detail. The high redundancy in the measurements boosts the intensity signal-to-noise ratio, so that the values of the diffracted intensities can be reliably determined down to the detector-edge resolution of 4 Å. The results show that two-dimensional serial crystallography atmore » X-ray FELs is a suitable method to study membrane proteins to near-atomic length scales at ambient temperature. The method presented here can be extended to pump–probe studies of optically triggered structural changes on submillisecond timescales in two-dimensional crystals, which allow functionally relevant large-scale motions that may be quenched in three-dimensional crystals.« less

A comprehensive physicochemical, thermal, and spectroscopic characterization of zinc (II) chloride using X-ray diffraction, particle size distribution, differential scanning calorimetry, thermogravimetric analysis/differential thermogravimetric analysis, ultraviolet-visible, and Fourier transform-infrared spectroscopy

PubMed Central

Trivedi, Mahendra Kumar; Sethi, Kalyan Kumar; Panda, Parthasarathi; Jana, Snehasis

2017-01-01

Objective: Zinc chloride is an important inorganic compound used as a source of zinc and has other numerous industrial applications. Unfortunately, it lacks reliable and accurate physicochemical, thermal, and spectral characterization information altogether. Hence, the authors tried to explore in-depth characterization of zinc chloride using the modern analytical technique. Materials and Methods: The analysis of zinc chloride was performed using powder X-ray diffraction (PXRD), particle size distribution, differential scanning calorimetry (DSC), thermogravimetric analysis/differential thermogravimetric analysis (TGA/DTG), ultraviolet-visible spectroscopy (UV-vis), and Fourier transform-infrared (FT-IR) analytical techniques. Results: The PXRD patterns showed well-defined, narrow, sharp, and the significant peaks. The crystallite size was found in the range of 14.70–55.40 nm and showed average crystallite size of 41.34 nm. The average particle size was found to be of 1.123 (d10), 3.025 (d50), and 6.712 (d90) μm and average surface area of 2.71 m2/g. The span and relative span values were 5.849 μm and 1.93, respectively. The DSC thermogram showed a small endothermic inflation at 308.10°C with the latent heat (ΔH) of fusion 28.52 J/g. An exothermic reaction was observed at 449.32°C with the ΔH of decomposition 66.10 J/g. The TGA revealed two steps of the thermal degradation and lost 8.207 and 89.72% of weight in the first and second step of degradation, respectively. Similarly, the DTG analysis disclosed Tmax at 508.21°C. The UV-vis spectrum showed absorbance maxima at 197.60 nm (λmax), and FT-IR spectrum showed a peak at 511/cm might be due to the Zn–Cl stretching. Conclusions: These in-depth, comprehensive data would be very much useful in all stages of nutraceuticals/pharmaceuticals formulation research and development and other industrial applications. PMID:28405577

A comprehensive physicochemical, thermal, and spectroscopic characterization of zinc (II) chloride using X-ray diffraction, particle size distribution, differential scanning calorimetry, thermogravimetric analysis/differential thermogravimetric analysis, ultraviolet-visible, and Fourier transform-infrared spectroscopy.

PubMed

Trivedi, Mahendra Kumar; Sethi, Kalyan Kumar; Panda, Parthasarathi; Jana, Snehasis

2017-01-01

Zinc chloride is an important inorganic compound used as a source of zinc and has other numerous industrial applications. Unfortunately, it lacks reliable and accurate physicochemical, thermal, and spectral characterization information altogether. Hence, the authors tried to explore in-depth characterization of zinc chloride using the modern analytical technique. The analysis of zinc chloride was performed using powder X-ray diffraction (PXRD), particle size distribution, differential scanning calorimetry (DSC), thermogravimetric analysis/differential thermogravimetric analysis (TGA/DTG), ultraviolet-visible spectroscopy (UV-vis), and Fourier transform-infrared (FT-IR) analytical techniques. The PXRD patterns showed well-defined, narrow, sharp, and the significant peaks. The crystallite size was found in the range of 14.70-55.40 nm and showed average crystallite size of 41.34 nm. The average particle size was found to be of 1.123 ( d 10 ), 3.025 ( d 50 ), and 6.712 ( d 90 ) μm and average surface area of 2.71 m 2 /g. The span and relative span values were 5.849 μm and 1.93, respectively. The DSC thermogram showed a small endothermic inflation at 308.10°C with the latent heat (ΔH) of fusion 28.52 J/g. An exothermic reaction was observed at 449.32°C with the ΔH of decomposition 66.10 J/g. The TGA revealed two steps of the thermal degradation and lost 8.207 and 89.72% of weight in the first and second step of degradation, respectively. Similarly, the DTG analysis disclosed T max at 508.21°C. The UV-vis spectrum showed absorbance maxima at 197.60 nm (λ max ), and FT-IR spectrum showed a peak at 511/cm might be due to the Zn-Cl stretching. These in-depth, comprehensive data would be very much useful in all stages of nutraceuticals/pharmaceuticals formulation research and development and other industrial applications.

Studies on densification, mechanical, micro-structural and structure–properties relationship of magnesium aluminate spinel refractory aggregates prepared from Indian magnesite

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

Ghosh, Chandrima; Ghosh, Arup; Haldar, Manas Kamal, E-mail: manashaldar@cgcri.res.in

The present work intends to study the development of magnesium aluminate spinel aggregates from Indian magnesite in a single firing stage. The raw magnesite has been evaluated in terms of chemical analysis, differential thermal analysis, thermogravimetric analysis, infrared spectroscopy, and X-ray diffraction. The experimental batch containing Indian magnesite and calcined alumina has been sintered in the temperature range of 1550 °C–1700 °C. The sintered material has been characterized in terms of physico-chemical properties like bulk density, apparent porosity, true density, relative density and thermo-mechanical/mechanical properties like hot modulus of rupture, thermal shock resistance, cold modulus of rupture and structural propertiesmore » by X-ray diffraction in terms of phase identification and evaluation of crystal structure parameters of corresponding phases by Rietveld analysis. The microstructures developed at different temperatures have been analyzed by field emission scanning electron microscope study and compositional analysis of the developed phase has been carried out by energy dispersive X-ray study. - Highlights: • The studies have been done to characterize the developed magnesium aluminate spinel. • The studies reveal correlation between refractory behavior of spinel and developed microstructures. • The studies show the values of lattice parameters of developed phases.« less

An Inquiry-Based Project Focused on the X-Ray Powder Diffraction Analysis of Common Household Solids

ERIC Educational Resources Information Center

Hulien, Molly L.; Lekse, Jonathan W.; Rosmus, Kimberly A.; Devlin, Kasey P.; Glenn, Jennifer R.; Wisneski, Stephen D.; Wildfong, Peter; Lake, Charles H.; MacNeil, Joseph H.; Aitken, Jennifer A.

2015-01-01

While X-ray powder diffraction (XRPD) is a fundamental analytical technique used by solid-state laboratories across a breadth of disciplines, it is still underrepresented in most undergraduate curricula. In this work, we incorporate XRPD analysis into an inquiry-based project that requires students to identify the crystalline component(s) of…

Analysis of macromolecules, ligands and macromolecule-ligand complexes

DOEpatents

Von Dreele, Robert B [Los Alamos, NM

2008-12-23

A method for determining atomic level structures of macromolecule-ligand complexes through high-resolution powder diffraction analysis and a method for providing suitable microcrystalline powder for diffraction analysis are provided. In one embodiment, powder diffraction data is collected from samples of polycrystalline macromolecule and macromolecule-ligand complex and the refined structure of the macromolecule is used as an approximate model for a combined Rietveld and stereochemical restraint refinement of the macromolecule-ligand complex. A difference Fourier map is calculated and the ligand position and points of interaction between the atoms of the macromolecule and the atoms of the ligand can be deduced and visualized. A suitable polycrystalline sample of macromolecule-ligand complex can be produced by physically agitating a mixture of lyophilized macromolecule, ligand and a solvent.

Light scattering Q-space analysis of irregularly shaped particles

NASA Astrophysics Data System (ADS)

Heinson, Yuli W.; Maughan, Justin B.; Heinson, William R.; Chakrabarti, Amitabha; Sorensen, Christopher M.

2016-01-01

We report Q-space analysis of light scattering phase function data for irregularly shaped dust particles and of theoretical model output to describe them. This analysis involves plotting the scattered intensity versus the magnitude of the scattering wave vector q = (4π/λ)sin(θ/2), where λ is the optical wavelength and θ is the scattering angle, on a double-logarithmic plot. In q-space all the particle shapes studied display a scattering pattern which includes a q-independent forward scattering regime; a crossover, Guinier regime when q is near the inverse size; a power law regime; and an enhanced backscattering regime. Power law exponents show a quasi-universal functionality with the internal coupling parameter ρ'. The absolute value of the exponents start from 4 when ρ' < 1, the diffraction limit, and decreases as ρ' increases until a constant 1.75 ± 0.25 when ρ' ≳ 10. The diffraction limit exponent implies that despite their irregular structures, all the particles studied have mass and surface scaling dimensions of Dm = 3 and Ds = 2, respectively. This is different from fractal aggregates that have a power law equal to the fractal dimension Df because Df = Dm = Ds < 3. Spheres have Dm = 3 and Ds = 2 but do not show a single power law nor the same functionality with ρ'. The results presented here imply that Q-space analysis can differentiate between spheres and these two types of irregularly shaped particles. Furthermore, they are applicable to analysis of the contribution of aerosol radiative forcing to climate change and of aerosol remote sensing data.

Lattice-Preferred Orientation in Deformed Novaculite - Comparison of in-situ Results Using BEARTEX and Post-Mortem EBSD Analyses

NASA Astrophysics Data System (ADS)

Willenweber, A.; Thomas, S.; Burnley, P. C.

2012-12-01

The Berkeley Texture Package BEARTEX is a Windows-based computer software that combines various algorithms to analyze lattice-preferred orientation in polycrystalline materials. BEARTEX was initially designed to interpret diffraction intensity data from pole figure goniometers. Recently it has been successfully used to process synthetic forsterite powder diffraction data from in-situ synchrotron X-ray diffraction taken during deformation (Bollinger et al. 2012). Our study aims to test the practicability of using BEARTEX to analyze the evolution of lattice-preferred orientation in natural polycrystalline quartz (novaculite) during deformation. In-situ X-ray diffraction data was collected during the deformation of novaculite at 2.5 GPa and up to 1000 °C in a D-DIA apparatus using the ten-element energy-dispersive detector at the NSLS beamline X17B2. Diffraction intensities are a function of crystal orientation, expressed in azimuth angle η and pole distance ψ. The latter is the angle between the normal of a given diffraction plane and the vertical direction of the D-DIA apparatus - our principal stress direction during compression. Orientation-dependent diffraction intensities were corrected for different responses of the single detectors and x-ray absorption effects of the anvils. Orientation distributions (ODs) and inverse pole figures were calculated using BEARTEX. In addition, electron backscatter diffraction (EBSD) analyses were carried out on the deformed novaculite samples. Generated pole figures were compared with those derived from BEARTEX. Textural properties of our novaculite starting material complicated the BEARTEX analyses. The relatively strong variation of grain sizes in our natural specimens caused non-random diffraction intensity distributions. Those lead to non-random distributions of crystal orientations when analyzed with BEARTEX, although pole figures from EBSD data clearly show random crystal orientations. In an attempt to solve this problem, we employed a scanning routine when recording in-situ synchrotron X-ray diffraction and so collected diffraction from multiple sample volumes rather than from one single spot. Here, we will present a comparison of pole figures derived from independent BEARTEX and EBSD analyses for a series of novaculite experiments and discuss the practicability of BEARTEX to analyze the evolution of lattice-preferred orientation in natural polycrystalline quartz. REFERENCES C. BOLLINGER, S. MERKEL AND P. RATERRON (2012): In situ quantitative analysis of stress and texture development in forsterite aggregates deformed at 6 GPa and 1373 K. J. Appl. Cryst., 45, 263-271.

Rietveld analysis using powder diffraction data with anomalous scattering effect obtained by focused beam flat sample method

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

Tanaka, Masahiko, E-mail: masahiko@spring8.or.jp; Katsuya, Yoshio, E-mail: katsuya@spring8.or.jp; Sakata, Osami, E-mail: SAKATA.Osami@nims.go.jp

2016-07-27

Focused-beam flat-sample method (FFM) is a new trial for synchrotron powder diffraction method, which is a combination of beam focusing optics, flat shape powder sample and area detectors. The method has advantages for X-ray diffraction experiments applying anomalous scattering effect (anomalous diffraction), because of 1. Absorption correction without approximation, 2. High intensity X-rays of focused incident beams and high signal noise ratio of diffracted X-rays 3. Rapid data collection with area detectors. We applied the FFM to anomalous diffraction experiments and collected synchrotron X-ray powder diffraction data of CoFe{sub 2}O{sub 4} (inverse spinel structure) using X-rays near Fe K absorptionmore » edge, which can distinguish Co and Fe by anomalous scattering effect. We conducted Rietveld analyses with the obtained powder diffraction data and successfully determined the distribution of Co and Fe ions in CoFe{sub 2}O{sub 4} crystal structure.« less

Effect of pH on the structural, optical and morphological properties of Ga-doped ZnO nanoparticles by reflux precipitation method

NASA Astrophysics Data System (ADS)

Ungula, J.; Dejene, B. F.; Swart, H. C.

2018-04-01

Gallium-doped zinc oxide nanoparticles (GZO NPs) were synthesized by the reflux precipitation method at 1, 3, 5, 7 and 8 pH conditions of Ga/Zn precursor solution (Ga/Zn sol.). Analysis of X-ray diffraction (XRD) spectra showed that the diffraction peak intensities of GZO NPs increased and the crystallite sizes varied from 11 to 27 nm with an increase in the pH of the Zn/Ga sol. Scanning electron microscopy micrographs showed agglomerated tiny particles that formed on big slabs of nanorods at the lower pH, but fine and enlarged particles on nano-spherical bases formed at the higher pH values. The photoluminescence exciton peak intensities of the GZO NPs and their respective FWHM increased to a maximum at the 5 pH and then reduced slightly as the solution got more basic. The increase of the deep level peak intensities with the increase in the pH followed the XRD diffraction intensity results. It was observed that both the exciton and DLE peaks emission positions shifted to lower wavelengths up to the 5 pH and then red shifted for a further increase in the pH values. The UV-vis analysis also demonstrated that the optical properties of the GZO NPs improved with the increase Ga/Zn sol. pH, as shown by the blue shift of the absorption edge of the reflectance spectra. The band gap energy was tuned from 3.18 to 3.31 eV with the increase in the pH from 1 to 5. An additional increase in the pH yielded no significant change in the optical properties of the GZO NPs.

Synthesis, crystal structure and characterization of a new organic-inorganic hybrid material 4-(ammonium methyl) pipyridinium hexachloro stanate (II) trihydrate

NASA Astrophysics Data System (ADS)

Lassoued, Mohamed Saber; Abdelbaky, Mohammed S. M.; Lassoued, Abdelmajid; Ammar, Salah; Gadri, Abdellatif; Ben Salah, Abdelhamid; García-Granda, Santiago

2018-03-01

The present paper undertakes the study of (C6H16N2) SnCl6·3H2O which is a new hybrid compound. It was prepared and characterized by single crystal X-ray diffraction, X-ray powder, Hirshfeld surface, Spectroscopy measurement, thermal study and photoluminescence properties. The single crystal X-ray diffraction studies revealed that the compound crystallizes in monoclinic Cc space group with cell parameters a = 8.3309(9) Å, b = 22.956(2) Å, c = 9.8381(9) Å, β = 101.334(9) ° and Z = 4. The atomic arrangement shows an alternation of organic and inorganic entities. The cohesion between these entities is performed via Nsbnd H⋯Cl, Nsbnd H⋯O, Osbnd H⋯Cl and Osbnd H⋯O hydrogen bonding to form a three-dimensional network. Hirshfeld surface analysis was used to investigate intermolecular interactions, as well 2D finger plots were conducted to reveal the contribution of these interactions in the crystal structure quantitatively. The X-ray powder is in agreement with the X-ray structure. Scanning electron microscope (SEM) was carried out. Furthermore, the room temperature infrared (IR) spectrum of the title compound was recorded and analyzed on the basis of data found in the literature. Solid state 13C NMR spectrum shows four signals, confirming the solid state structure determined by X-ray diffraction. Besides, the thermal analysis studies were performed, but no phase transition was found in the temperature range between 30 and 450 °C. The optical and PL properties of the compound were investigated in the solid state at room temperature and exhibited three bands at 348 and 401 cm-1 and a strong fluorescence at 480 nm.

Probing multi-scale mechanical damage in connective tissues using X-ray diffraction.

PubMed

Bianchi, Fabio; Hofmann, Felix; Smith, Andrew J; Thompson, Mark S

2016-11-01

The accumulation of microstructural collagen damage following repetitive loading is linked to painful and debilitating tendon injuries. As a hierarchical, semi-crystalline material, collagen mechanics can be studied using X-ray diffraction. The aim of the study was to describe multi-structural changes in tendon collagen following controlled plastic damage (5% permanent strain). We used small angle X-ray scattering (SAXS) to interrogate the spacing of collagen molecules within a fibril, and wide angle X-ray scattering (WAXS) to measure molecular strains under macroscopic loading. Simultaneous recordings of SAXS and WAXS patterns, together with whole-tissue strain in physiologically hydrated rat-tail tendons were made during increments of in situ tensile loading. Results showed that while tissue level modulus was unchanged, fibril modulus decreased significantly, and molecular modulus significantly increased. Further, analysis of higher order SAXS peaks suggested structural changes in the gap and overlap regions, possibly localising the damage to molecular cross-links. Our results provide new insight into the fundamental damage processes at work in collagenous tissues and point to new directions for their mitigation and repair. This article reports the first in situ loading synchrotron studies on mechanical damage in collagenous tissues. We provide new insight into the nano- and micro-structural mechanisms of damage processes. Pre-damaged tendons showed differential alteration of moduli at macro, micro and nano-scales as measured using X-ray scattering techniques. Detailed analysis of higher order diffraction peaks suggested damage is localised to molecular cross-links. The results are consistent with previous X-ray scattering studies of tendons and also with recent thermal stability studies on damaged material. Detailed understanding of damage mechanisms is essential in the development of new therapies promoting tissue repair. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Quality Assessment of Urinary Stone Analysis: Results of a Multicenter Study of Laboratories in Europe

PubMed Central

Siener, Roswitha; Buchholz, Noor; Daudon, Michel; Hess, Bernhard; Knoll, Thomas; Osther, Palle J.; Reis-Santos, José; Sarica, Kemal; Traxer, Olivier; Trinchieri, Alberto

2016-01-01

After stone removal, accurate analysis of urinary stone composition is the most crucial laboratory diagnostic procedure for the treatment and recurrence prevention in the stone-forming patient. The most common techniques for routine analysis of stones are infrared spectroscopy, X-ray diffraction and chemical analysis. The aim of the present study was to assess the quality of urinary stone analysis of laboratories in Europe. Nine laboratories from eight European countries participated in six quality control surveys for urinary calculi analyses of the Reference Institute for Bioanalytics, Bonn, Germany, between 2010 and 2014. Each participant received the same blinded test samples for stone analysis. A total of 24 samples, comprising pure substances and mixtures of two or three components, were analysed. The evaluation of the quality of the laboratory in the present study was based on the attainment of 75% of the maximum total points, i.e. 99 points. The methods of stone analysis used were infrared spectroscopy (n = 7), chemical analysis (n = 1) and X-ray diffraction (n = 1). In the present study only 56% of the laboratories, four using infrared spectroscopy and one using X-ray diffraction, fulfilled the quality requirements. According to the current standard, chemical analysis is considered to be insufficient for stone analysis, whereas infrared spectroscopy or X-ray diffraction is mandatory. However, the poor results of infrared spectroscopy highlight the importance of equipment, reference spectra and qualification of the staff for an accurate analysis of stone composition. Regular quality control is essential in carrying out routine stone analysis. PMID:27248840

Quality Assessment of Urinary Stone Analysis: Results of a Multicenter Study of Laboratories in Europe.

PubMed

Siener, Roswitha; Buchholz, Noor; Daudon, Michel; Hess, Bernhard; Knoll, Thomas; Osther, Palle J; Reis-Santos, José; Sarica, Kemal; Traxer, Olivier; Trinchieri, Alberto

2016-01-01

After stone removal, accurate analysis of urinary stone composition is the most crucial laboratory diagnostic procedure for the treatment and recurrence prevention in the stone-forming patient. The most common techniques for routine analysis of stones are infrared spectroscopy, X-ray diffraction and chemical analysis. The aim of the present study was to assess the quality of urinary stone analysis of laboratories in Europe. Nine laboratories from eight European countries participated in six quality control surveys for urinary calculi analyses of the Reference Institute for Bioanalytics, Bonn, Germany, between 2010 and 2014. Each participant received the same blinded test samples for stone analysis. A total of 24 samples, comprising pure substances and mixtures of two or three components, were analysed. The evaluation of the quality of the laboratory in the present study was based on the attainment of 75% of the maximum total points, i.e. 99 points. The methods of stone analysis used were infrared spectroscopy (n = 7), chemical analysis (n = 1) and X-ray diffraction (n = 1). In the present study only 56% of the laboratories, four using infrared spectroscopy and one using X-ray diffraction, fulfilled the quality requirements. According to the current standard, chemical analysis is considered to be insufficient for stone analysis, whereas infrared spectroscopy or X-ray diffraction is mandatory. However, the poor results of infrared spectroscopy highlight the importance of equipment, reference spectra and qualification of the staff for an accurate analysis of stone composition. Regular quality control is essential in carrying out routine stone analysis.

Evaluation of laboratory powder X-ray micro-diffraction for applications in the fields of cultural heritage and forensic science.

PubMed

Svarcová, Silvie; Kocí, Eva; Bezdicka, Petr; Hradil, David; Hradilová, Janka

2010-09-01

The uniqueness and limited amounts of forensic samples and samples from objects of cultural heritage together with the complexity of their composition requires the application of a wide range of micro-analytical methods, which are non-destructive to the samples, because these must be preserved for potential late revision. Laboratory powder X-ray micro-diffraction (micro-XRD) is a very effective non-destructive technique for direct phase analysis of samples smaller than 1 mm containing crystal constituents. It compliments optical and electron microscopy with elemental micro-analysis, especially in cases of complicated mixtures containing phases with similar chemical composition. However, modification of X-ray diffraction to the micro-scale together with its application for very heterogeneous real samples leads to deviations from the standard procedure. Knowledge of both the limits and the phenomena which can arise during the analysis is crucial for the meaningful and proper application of the method. We evaluated basic limits of micro-XRD equipped with a mono-capillary with an exit diameter of 0.1 mm, for example the size of irradiated area, appropriate grain size, and detection limits allowing identification of given phases. We tested the reliability and accuracy of quantitative phase analysis based on micro-XRD data in comparison with conventional XRD (reflection and transmission), carrying out experiments with two-phase model mixtures simulating historic colour layers. Furthermore, we demonstrate the wide use of micro-XRD for investigation of various types of micro-samples (contact traces, powder traps, colour layers) and we show how to enhance data quality by proper choice of experiment geometry and conditions.

Synthesis and characterization of Mn-Bi alloy

NASA Astrophysics Data System (ADS)

Mishra, Ashutosh; Patil, Harsha; Jain, G.; Mishra, N.

2012-06-01

High purity MnBi low temperature phase has been prepared and analyzed using X-ray diffraction, Lorentz-Polarization Factor and Fourier transforms infrared measurement. After synthesis of samples structural characterization has done on samples by X-ray diffraction, which shows that after making the bulk sample is in no single phase MnBi has been prepared by sintering Mn and Bi powders. By Lorentz-Polarization Factor is affecting the relative intensity of diffraction lines on a powder form. And by FTIR which shows absorption peaks of MnBi alloys.

Preliminary crystallographic analysis of ADP-glucose pyrophosphorylase from Agrobacterium tumefaciens

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

Cupp-Vickery, Jill R., E-mail: jvickery@uci.edu; Igarashi, Robert Y.; Meyer, Christopher R.

2005-03-01

Crystallization and X-ray diffraction methods for native A. tumefaciens ADP-glucose pyrophosphorylase and its selenomethionyl derivative are described. Two crystal forms are identified, both of which diffract to 2 Å.

Bone matrix calcification during embryonic and postembryonic rat calvarial development assessed by SEM-EDX spectroscopy, XRD, and FTIR spectroscopy.

PubMed

Henmi, Akiko; Okata, Hiroshi; Anada, Takahisa; Yoshinari, Mariko; Mikami, Yasuto; Suzuki, Osamu; Sasano, Yasuyuki

2016-01-01

Bone mineral is constituted of biological hydroxyapatite crystals. In developing bone, the mineral crystal matures and the Ca/P ratio increases. However, how an increase in the Ca/P ratio is involved in maturation of the crystal is not known. The relationships among organic components and mineral changes are also unclear. The study was designed to investigate the process of calcification during rat calvarial bone development. Calcification was evaluated by analyzing the atomic distribution and concentration of Ca, P, and C with scanning electron microscopy (SEM)-energy-dispersive X-ray (EDX) spectroscopy and changes in the crystal structure with X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy. Histological analysis showed that rat calvarial bone formation started around embryonic day 16. The areas of Ca and P expanded, matching the region of the developing bone matrix, whereas the area of C became localized around bone. X-ray diffraction and FTIR analysis showed that the amorphous-like structure of the minerals at embryonic day 16 gradually transformed into poorly crystalline hydroxyapatite, whereas the proportion of mineral to protein increased until postnatal week 6. FTIR analysis also showed that crystallization of hydroxyapatite started around embryonic day 20, by which time SEM-EDX spectroscopy showed that the Ca/P ratio had increased and the C/Ca and C/P ratios had decreased significantly. The study suggests that the Ca/P molar ratio increases and the proportion of organic components such as proteins of the bone matrix decreases during the early stage of calcification, whereas crystal maturation continues throughout embryonic and postembryonic bone development.

Characterization of bacteria isolated from palaeoproterozoic metasediments for sequestration of carbon dioxide and formation of calcium carbonate.

PubMed

Srivastava, Shaili; Bharti, Randhir K; Thakur, Indu Shekhar

2015-01-01

Bacterial community of palaeoproterozoic metasediments was enriched in the chemostat in the presence of different concentrations of NaHCO3. Six bacterial isolates were isolated from the chemostat on nutrient agar plates on the basis of distinct morphology. Denaturing gradient gel electrophoresis (DGGE) proved the presence of six operational taxonomic units (OTUs) at 50 and 100 mM NaHCO3. The OTU was reduced to three and one at enrichment concentration of 150 and 200 mM NaHCO3 respectively. These six isolates were tested for sequestration of carbon dioxide by (14)C metabolic labeling of NaH(14)CO3. Among the six isolates, one of the bacterium showed better potency to fix radiolabeled NaH(14)CO3. The isolate (ISTD04) was identified as Serratia sp. by 16S ribosomal RNA (16S rRNA) sequence analysis and was found to be same as the DGGE OTU sequence at 200-mM NaHCO3 concentration. The bacterium was tested for product formation in form of calcite crystals in presence of 5 % CO2. Scanning electron microscopy (SEM) of product formed by the bacterium revealed defined faceted rhombohedral structure which resembled calcite and vaterite phases of the crystal. Formation of calcium carbonate crystals was further confirmed by Fourier transform infrared (FTIR) spectroscopy as carbonate group showing strong vibration at 1,456 cm(-1). Major calcite phase diffraction peaks were determined by X-ray diffraction (XRD) analysis, and energy-dispersive X-ray (EDX) analysis showed the presence of CaO (72 %) and carbon (18 %). Bacterium use bicarbonate as carbon source for their growth as well as by-product formation in form of calcite shows carbon circulation and storage.

Three-dimensional reconstruction for coherent diffraction patterns obtained by XFEL.

PubMed

Nakano, Miki; Miyashita, Osamu; Jonic, Slavica; Song, Changyong; Nam, Daewoong; Joti, Yasumasa; Tama, Florence

2017-07-01

The three-dimensional (3D) structural analysis of single particles using an X-ray free-electron laser (XFEL) is a new structural biology technique that enables observations of molecules that are difficult to crystallize, such as flexible biomolecular complexes and living tissue in the state close to physiological conditions. In order to restore the 3D structure from the diffraction patterns obtained by the XFEL, computational algorithms are necessary as the orientation of the incident beam with respect to the sample needs to be estimated. A program package for XFEL single-particle analysis based on the Xmipp software package, that is commonly used for image processing in 3D cryo-electron microscopy, has been developed. The reconstruction program has been tested using diffraction patterns of an aerosol nanoparticle obtained by tomographic coherent X-ray diffraction microscopy.

Digital Image Correlation of 2D X-ray Powder Diffraction Data for Lattice Strain Evaluation

PubMed Central

Zhang, Hongjia; Sui, Tan; Daisenberger, Dominik; Fong, Kai Soon

2018-01-01

High energy 2D X-ray powder diffraction experiments are widely used for lattice strain measurement. The 2D to 1D conversion of diffraction patterns is a necessary step used to prepare the data for full pattern refinement, but is inefficient when only peak centre position information is required for lattice strain evaluation. The multi-step conversion process is likely to lead to increased errors associated with the ‘caking’ (radial binning) or fitting procedures. A new method is proposed here that relies on direct Digital Image Correlation analysis of 2D X-ray powder diffraction patterns (XRD-DIC, for short). As an example of using XRD-DIC, residual strain values along the central line in a Mg AZ31B alloy bar after 3-point bending are calculated by using both XRD-DIC and the conventional ‘caking’ with fitting procedures. Comparison of the results for strain values in different azimuthal angles demonstrates excellent agreement between the two methods. The principal strains and directions are calculated using multiple direction strain data, leading to full in-plane strain evaluation. It is therefore concluded that XRD-DIC provides a reliable and robust method for strain evaluation from 2D powder diffraction data. The XRD-DIC approach simplifies the analysis process by skipping 2D to 1D conversion, and opens new possibilities for robust 2D powder diffraction data analysis for full in-plane strain evaluation. PMID:29543728

High-resolution neutron diffraction study of microstructural changes in nanocrystalline ball-milled niobium carbide NbC{sub 0.93}

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

Balagurov, Anatoly M.; Bobrikov, Ivan A.; Bokuchava, Gizo D.

2015-11-15

High resolution neutron diffraction was applied for elucidating of the microstructural evolution of nanocrystalline niobium carbide NbC{sub 0.93} powders subjected to high-energy ball milling. The diffraction patterns were collected with the high resolution Fourier diffractometer HRFD by using the reverse time-of-flight (RTOF) mode of data acquisition. The traditional single diffraction line analysis, the Rietveld method and more advanced Whole Powder Pattern Modeling technique were applied for the data analysis. The comparison of these techniques was performed. It is established that short-time milling produces a non-uniform powder, in which two distinct fractions with differing microstructure can be identified. Part of themore » material is in fact milled efficiently, with a reduction in grain size, an increase in the quantity of defects, and a corresponding tendency to decarburize reaching a composition NbC{sub 0.80} after 15 h of milling. The rest of the powder is less efficiently processed and preserves its composition and lower defect content. Larger milling times should have homogenized the system by increasing the efficiently milled fraction, but the material is unable to reach a uniform and homogeneous state. It is definitely shown that RTOF neutron diffraction patterns can provide the very accurate data for microstructure analysis of nanocrystalline powders. - Highlights: • The NbC{sub 0.93} powder was processed by high-energy ball milling. • The microstrain and dislocation density increase with milling time increase. • The corresponding decrease in crystallite size with milling time was observed. • The material exhibits the presence of two fractions after ball milling. • The RTOF neutron diffraction data are suitable for accurate microstructure analysis.« less

Spatially resolved texture and microstructure evolution of additively manufactured and gas gun deformed 304L stainless steel investigated by neutron diffraction and electron backscatter diffraction

DOE PAGES

Takajo, Shigehiro; Brown, Donald William; Clausen, Bjorn; ...

2018-04-30

In this study, we report the characterization of a 304L stainless steel cylindrical projectile produced by additive manufacturing. The projectile was compressively deformed using a Taylor Anvil Gas Gun, leading to a huge strain gradient along the axis of the deformed cylinder. Spatially resolved neutron diffraction measurements on the HIgh Pressure Preferred Orientation time-of-flight diffractometer (HIPPO) and Spectrometer for Materials Research at Temperature and Stress diffractometer (SMARTS) beamlines at the Los Alamos Neutron Science CEnter (LANSCE) with Rietveld and single-peak analysis were used to quantitatively evaluate the volume fractions of the α, γ, and ε phases as well as residualmore » strain and texture. The texture of the γ phase is consistent with uniaxial compression, while the α texture can be explained by the Kurdjumov–Sachs relationship from the γ texture after deformation. This indicates that the material first deformed in the γ phase and subsequently transformed at larger strains. The ε phase was only found in volumes close to the undeformed material with a texture connected to the γ texture by the Shoji–Nishiyama orientation relationship. This allows us to conclude that the ε phase occurs as an intermediate phase at lower strain, and is superseded by the α phase when strain increases further. We found a proportionality between the root-mean-squared microstrain of the γ phase, dominated by the dislocation density, with the α volume fraction, consistent with strain-induced martensite α formation. In conclusion, knowledge of the sample volume with the ε phase from the neutron diffraction analysis allowed us to identify the ε phase by electron back scatter diffraction analysis, complementing the neutron diffraction analysis with characterization on the grain level.« less

Spatially resolved texture and microstructure evolution of additively manufactured and gas gun deformed 304L stainless steel investigated by neutron diffraction and electron backscatter diffraction

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

Takajo, Shigehiro; Brown, Donald William; Clausen, Bjorn

In this study, we report the characterization of a 304L stainless steel cylindrical projectile produced by additive manufacturing. The projectile was compressively deformed using a Taylor Anvil Gas Gun, leading to a huge strain gradient along the axis of the deformed cylinder. Spatially resolved neutron diffraction measurements on the HIgh Pressure Preferred Orientation time-of-flight diffractometer (HIPPO) and Spectrometer for Materials Research at Temperature and Stress diffractometer (SMARTS) beamlines at the Los Alamos Neutron Science CEnter (LANSCE) with Rietveld and single-peak analysis were used to quantitatively evaluate the volume fractions of the α, γ, and ε phases as well as residualmore » strain and texture. The texture of the γ phase is consistent with uniaxial compression, while the α texture can be explained by the Kurdjumov–Sachs relationship from the γ texture after deformation. This indicates that the material first deformed in the γ phase and subsequently transformed at larger strains. The ε phase was only found in volumes close to the undeformed material with a texture connected to the γ texture by the Shoji–Nishiyama orientation relationship. This allows us to conclude that the ε phase occurs as an intermediate phase at lower strain, and is superseded by the α phase when strain increases further. We found a proportionality between the root-mean-squared microstrain of the γ phase, dominated by the dislocation density, with the α volume fraction, consistent with strain-induced martensite α formation. In conclusion, knowledge of the sample volume with the ε phase from the neutron diffraction analysis allowed us to identify the ε phase by electron back scatter diffraction analysis, complementing the neutron diffraction analysis with characterization on the grain level.« less

Revealing small-scale diffracting discontinuities by an optimization inversion algorithm

NASA Astrophysics Data System (ADS)

Yu, Caixia; Zhao, Jingtao; Wang, Yanfei

2017-02-01

Small-scale diffracting geologic discontinuities play a significant role in studying carbonate reservoirs. The seismic responses of them are coded in diffracted/scattered waves. However, compared with reflections, the energy of these valuable diffractions is generally one or even two orders of magnitude weaker. This means that the information of diffractions is strongly masked by reflections in the seismic images. Detecting the small-scale cavities and tiny faults from the deep carbonate reservoirs, mainly over 6 km, poses an even bigger challenge to seismic diffractions, as the signals of seismic surveyed data are weak and have a low signal-to-noise ratio (SNR). After analyzing the mechanism of the Kirchhoff migration method, the residual of prestack diffractions located in the neighborhood of the first Fresnel aperture is found to remain in the image space. Therefore, a strategy for extracting diffractions in the image space is proposed and a regularized L 2-norm model with a smooth constraint to the local slopes is suggested for predicting reflections. According to the focusing conditions of residual diffractions in the image space, two approaches are provided for extracting diffractions. Diffraction extraction can be directly accomplished by subtracting the predicted reflections from seismic imaging data if the residual diffractions are focused. Otherwise, a diffraction velocity analysis will be performed for refocusing residual diffractions. Two synthetic examples and one field application demonstrate the feasibility and efficiency of the two proposed methods in detecting the small-scale geologic scatterers, tiny faults and cavities.

Quantitative locomotion study of freely swimming micro-organisms using laser diffraction.

PubMed

Magnes, Jenny; Susman, Kathleen; Eells, Rebecca

2012-10-25

Soil and aquatic microscopic organisms live and behave in a complex three-dimensional environment. Most studies of microscopic organism behavior, in contrast, have been conducted using microscope-based approaches, which limit the movement and behavior to a narrow, nearly two-dimensional focal field.(1) We present a novel analytical approach that provides real-time analysis of freely swimming C. elegans in a cuvette without dependence on microscope-based equipment. This approach consists of tracking the temporal periodicity of diffraction patterns generated by directing laser light through the cuvette. We measure oscillation frequencies for freely swimming nematodes. Analysis of the far-field diffraction patterns reveals clues about the waveforms of the nematodes. Diffraction is the process of light bending around an object. In this case light is diffracted by the organisms. The light waves interfere and can form a diffraction pattern. A far-field, or Fraunhofer, diffraction pattern is formed if the screen-to-object distance is much larger than the diffracting object. In this case, the diffraction pattern can be calculated (modeled) using a Fourier transform.(2) C. elegans are free-living soil-dwelling nematodes that navigate in three dimensions. They move both on a solid matrix like soil or agar in a sinusoidal locomotory pattern called crawling and in liquid in a different pattern called swimming.(3) The roles played by sensory information provided by mechanosensory, chemosensory, and thermosensory cells that govern plastic changes in locomotory patterns and switches in patterns are only beginning to be elucidated.(4) We describe an optical approach to measuring nematode locomotion in three dimensions that does not require a microscope and will enable us to begin to explore the complexities of nematode locomotion under different conditions.

Ionospheric irregularity characteristics from quasiperiodic structure in the radio wave scintillation

NASA Astrophysics Data System (ADS)

Chen, K. Y.; Su, S. Y.; Liu, C. H.; Basu, S.

2005-06-01

Quasiperiodic (QP) diffraction pattern in scintillation patches has been known to highly correlate with the edge structures of a plasma bubble (Franke et al., 1984). A new time-frequency analysis method of Hilbert-Huang transform (HHT) has been applied to analyze the scintillation data taken at Ascension Island to understand the characteristics of corresponding ionosphere irregularities. The HHT method enables us to extract the quasiperiodic diffraction signals embedded inside the scintillation data and to obtain the characteristics of such diffraction signals. The cross correlation of the two sets of diffraction signals received by two stations at each end of Ascension Island indicates that the density irregularity pattern that causes the diffraction pattern should have an eastward drift velocity of ˜130 m/s. The HHT analysis of the instantaneous frequency in the QP diffraction patterns also reveals some frequency shifts in their peak frequencies. For the QP diffraction pattern caused by the leading edge of the large density gradient at the east wall of a structured bubble, an ascending note in the peak frequency is observed, and for the trailing edge a descending note is observed. The linear change in the transient of the peak frequency in the QP diffraction pattern is consistent with the theory and the simulation result of Franke et al. Estimate of the slope in the transient frequency provides us the information that allows us to identify the locations of plasma walls, and the east-west scale of the irregularity can be estimated. In our case we obtain about 24 km in the east-west scale. Furthermore, the height location of density irregularities that cause the diffraction pattern is estimated to be between 310 and 330 km, that is, around the F peak during observation.

Energy Efficiency of a New Trifocal Intraocular Lens

NASA Astrophysics Data System (ADS)

Vega, F.; Alba-Bueno, F.; Millán, M. S.

2014-01-01

The light distribution among the far, intermediate and near foci of a new trifocal intraocular lens (IOL) is experimentally determined, as a function of the pupil size, from image analysis. The concept of focus energy efficiency is introduced because, in addition to the theoretical diffraction efficiency of the focus, it accounts for other factors that are naturally presented in the human eye such as the level of spherical aberration (SA) upon the IOL, light scattering at the diffractive steps or the depth of focus. The trifocal IOL is tested in-vitro in two eye models: the aberration-free ISO model, and a so called modified-ISO one that uses an artificial cornea with positive spherical SA in instead. The SA upon the IOL is measured with a Hartmann-Shack sensor and compared to the values of theoretical eye models. The results show, for large pupils, a notorious reduction of the energy efficiency of the far and near foci of the trifocal IOL due to two facts: the level of SA upon the IOL is larger than the value the lens is able to compensate for and there is significant light scattering at the diffractive steps. On the other hand, the energy efficiency of the intermediate focus for small pupils is enhanced by the contribution of the extended depth of focus of the near and far foci. Thus, while IOLs manufacturers tend to provide just the theoretical diffraction efficiency of the foci to show which would be the performance of the lens in terms of light distribution among the foci, our results put into evidence that this is better described by using the energy efficiency of the foci.

A scattering approach to sea wave diffraction

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

Corradini, M. L., E-mail: letizia.corradini@unicam.it; Garbuglia, M., E-mail: milena.garbuglia@unicam.it; Maponi, P., E-mail: pierluigi.maponi@unicam.it

This paper intends to show a model for the diffraction of sea waves approaching an OWC device, which converts the sea waves motion into mechanical energy and then electrical energy. This is a preliminary study to the optimisation of the device, in fact the computation of sea waves diffraction around the device allows the estimation of the sea waves energy which enters into the device. The computation of the diffraction phenomenon is the result of a sea waves scattering problem, solved with an integral equation method.

Local terahertz field enhancement for time-resolved x-ray diffraction

DOE PAGES

Kozina, M.; Pancaldi, M.; Bernhard, C.; ...

2017-02-20

We report local field strength enhancement of single-cycle terahertz (THz) pulses in an ultrafast time-resolved x-ray diffraction experiment. We show that patterning the sample with gold microstructures increases the THz field without changing the THz pulse shape or drastically affecting the quality of the x-ray diffraction pattern. Lastly, we find a five-fold increase in THz-induced x-ray diffraction intensity change in the presence of microstructures on a SrTiO 3 thin-film sample.

Local terahertz field enhancement for time-resolved x-ray diffraction

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

Kozina, M.; Pancaldi, M.; Bernhard, C.

We report local field strength enhancement of single-cycle terahertz (THz) pulses in an ultrafast time-resolved x-ray diffraction experiment. We show that patterning the sample with gold microstructures increases the THz field without changing the THz pulse shape or drastically affecting the quality of the x-ray diffraction pattern. Lastly, we find a five-fold increase in THz-induced x-ray diffraction intensity change in the presence of microstructures on a SrTiO 3 thin-film sample.

Green and rapid synthesis of silver nanoparticles using Borago officinalis leaf extract: anticancer and antibacterial activities.

PubMed

Singh, Hina; Du, Juan; Yi, Tae-Hoo

2017-11-01

This study highlights the facile, reliable, cost effective, and ecofriendly synthesis of silver nanoparticles (AgNPs) using Borago officinalis leaves extract efficiently. The biosynthesis of AgNPs was verified by UV-Vis spectrum which showed the surface plasmon resonance (SPR) band at 422 nm. Transmission electron microscope (TEM) analysis revealed that the particles were spherical, hexagonal, and irregular in shape and had size ranging from 30 to 80 nm. The energy dispersive X-ray spectroscopy (EDX) and elemental mapping have displayed the purity and maximum distribution of silver in the AgNPs. The crystalline nature of AgNPs had been identified using X-ray diffraction (XRD) and selected area diffraction pattern (SAED). The particle size analysis revealed that the Z-average diameter of the AgNPs was 50.86 nm with polydispersity index (PDI) 0.136. Zeta potential analysis displayed the colloidal stability of AgNPs. This work also showed the efficacy of AgNPs against lung cancer cell lines (A549) and cervical cancer cell line (HeLa), in vitro. The AgNPs showed cytotoxicity to the A549 and HeLa cancer cell line at the concentrations 5 and 2 μg/ml. The AgNPs were also explored for the antibacterial activity including biofilm inhibition against pathogenic bacteria. The B. officinalis leaves extract can be used efficiently for green synthesis AgNPs. The biosynthesized AgNPs demonstrated potentials as anticancer and antibacterial agents. This work provides helpful insight into the development of new anticancer and antimicrobial agents.

Data processing software suite SITENNO for coherent X-ray diffraction imaging using the X-ray free-electron laser SACLA.

PubMed

Sekiguchi, Yuki; Oroguchi, Tomotaka; Takayama, Yuki; Nakasako, Masayoshi

2014-05-01

Coherent X-ray diffraction imaging is a promising technique for visualizing the structures of non-crystalline particles with dimensions of micrometers to sub-micrometers. Recently, X-ray free-electron laser sources have enabled efficient experiments in the `diffraction before destruction' scheme. Diffraction experiments have been conducted at SPring-8 Angstrom Compact free-electron LAser (SACLA) using the custom-made diffraction apparatus KOTOBUKI-1 and two multiport CCD detectors. In the experiments, ten thousands of single-shot diffraction patterns can be collected within several hours. Then, diffraction patterns with significant levels of intensity suitable for structural analysis must be found, direct-beam positions in diffraction patterns determined, diffraction patterns from the two CCD detectors merged, and phase-retrieval calculations for structural analyses performed. A software suite named SITENNO has been developed to semi-automatically apply the four-step processing to a huge number of diffraction data. Here, details of the algorithm used in the suite are described and the performance for approximately 9000 diffraction patterns collected from cuboid-shaped copper oxide particles reported. Using the SITENNO suite, it is possible to conduct experiments with data processing immediately after the data collection, and to characterize the size distribution and internal structures of the non-crystalline particles.

Data processing software suite SITENNO for coherent X-ray diffraction imaging using the X-ray free-electron laser SACLA

PubMed Central

Sekiguchi, Yuki; Oroguchi, Tomotaka; Takayama, Yuki; Nakasako, Masayoshi

2014-01-01

Coherent X-ray diffraction imaging is a promising technique for visualizing the structures of non-crystalline particles with dimensions of micrometers to sub-micrometers. Recently, X-ray free-electron laser sources have enabled efficient experiments in the ‘diffraction before destruction’ scheme. Diffraction experiments have been conducted at SPring-8 Angstrom Compact free-electron LAser (SACLA) using the custom-made diffraction apparatus KOTOBUKI-1 and two multiport CCD detectors. In the experiments, ten thousands of single-shot diffraction patterns can be collected within several hours. Then, diffraction patterns with significant levels of intensity suitable for structural analysis must be found, direct-beam positions in diffraction patterns determined, diffraction patterns from the two CCD detectors merged, and phase-retrieval calculations for structural analyses performed. A software suite named SITENNO has been developed to semi-automatically apply the four-step processing to a huge number of diffraction data. Here, details of the algorithm used in the suite are described and the performance for approximately 9000 diffraction patterns collected from cuboid-shaped copper oxide particles reported. Using the SITENNO suite, it is possible to conduct experiments with data processing immediately after the data collection, and to characterize the size distribution and internal structures of the non-crystalline particles. PMID:24763651

Resolving power of diffraction imaging with an objective: a numerical study.

PubMed

Wang, Wenjin; Liu, Jing; Lu, Jun Qing; Ding, Junhua; Hu, Xin-Hua

2017-05-01

Diffraction imaging in the far-field can detect 3D morphological features of an object for its coherent nature. We describe methods for accurate calculation and analysis of diffraction images of scatterers of single and double spheres by an imaging unit based on microscope objective at non-conjugate positions. A quantitative study of the calculated diffraction imaging in spectral domain has been performed to assess the resolving power of diffraction imaging. It has been shown numerically that with coherent illumination of 532 nm in wavelength the imaging unit can resolve single spheres of 2 μm or larger in diameters and double spheres separated by less than 300 nm between their centers.

Magnetic and dielectric properties of Ca-substituted BiFeO3 nanoferrites by the sol-gel method.

PubMed

Lin, Jinpei; Guo, Zeping; Li, Mei; Lin, Qing; Huang, Kangling; He, Yun

2018-01-01

A multiferroic material can simultaneously show two or more basic magnetic properties, including ferromagnetism, antiferromagnetism, and ferroelectricity. BiFeO 3 is a multiferroic material with a rhombohedral distorted perovskite structure. Doping can reduce the volatility of Bi and greatly improve the magnetoelectric properties of BiFeO 3 . To investigate the influence of the doping content we used the following analytical methods: X-ray powder diffraction (XRD), scanning electron microscopy (SEM), microwave network analysis (PNA-N5244A), and the Superconducting Quantum Interference Device (Quantum Design MPMS) test. With the increase of Ca 2+ concentration in the solution, the grain size of Bi 1- x Ca x FeO 3 becomes smaller, showing the role of Ca 2+ ions as the dopant for fine grains. The calcination temperatures are the major causes for the saturated magnetization. The residual magnetization ( M r ) and the coercive force ( H c ) decrease linearly with the increase of x value, and due to the effect of Ca 2+ substitution at Bi 3+ sites, which causes the valence change of Fe and/or the oxygen vacancies. The XRD result indicates that the diffraction peak emerges with the increase of Ca 2+ and the main diffraction peak achieves a high angle. The best calcining temperature is 600 °C, and the morphology is very dependent on the calcining temperature.

Optical characteristics of sol-gel derived M3SiO5:Eu3+ (M = Sr, Ca and Mg) nanophosphors for display device technology

NASA Astrophysics Data System (ADS)

Singh, Devender; Sheoran, Suman; Bhagwan, Shri; Kadyan, Sonika

2016-12-01

A series of trivalent europium-doped M3SiO5 (M = Sr, Ca and Mg) phosphors were synthesized using sol-gel process at 950°C. Samples were further reheated at high temperature to study the effect of reheating on crystal structure and optical characteristics. X-ray diffraction measurement of these materials was carried out to know the crystal structure. Diffraction pattern showed monoclinic structure having space group Cm for Ca3SiO5 materials. However, tetragonal phase with space group P4/ncc was observed for Sr3SiO5 materials. Mg3SiO5 material show mixed diffraction peaks at 950 and 1,150°C. Transmission electron microscopic analysis was used to estimate the particle size of silicates. Photoluminescence emission spectra were recorded to check the luminescence properties of prepared materials. These phosphors exhibited a strong orange-red light under excitation at 395 nm. The prepared phosphors exhibited most intense peak in 610-620 nm region due to the 5D0→7F2 transition of europium (III) ion available in lattice. To overcome the deficiency of red silicates, M3SiO5 materials were explored and they might be integrated with ultraviolet LEDs to generate light which may be suitable for display applications.

Phase diagram of multiferroic KCu3As2O7(OD ) 3

NASA Astrophysics Data System (ADS)

Nilsen, Gøran J.; Simonet, Virginie; Colin, Claire V.; Okuma, Ryutaro; Okamoto, Yoshihiko; Tokunaga, Masashi; Hansen, Thomas C.; Khalyavin, Dmitry D.; Hiroi, Zenji

2017-06-01

The layered compound KCu3As2O7(OD ) 3 , comprising distorted kagome planes of S =1 /2 Cu2 + ions, is a recent addition to the family of type-II multiferroics. Previous zero-field neutron diffraction work has found two helically ordered regimes in KCu3As2O7(OD ) 3 , each showing a distinct coupling between the magnetic and ferroelectric order parameters. Here, we extend this work to magnetic fields up to 20 T using neutron powder diffraction, capacitance, polarization, and high-field magnetization measurements, hence determining the H -T phase diagram. We find metamagnetic transitions in both low-temperature phases around μ0Hc˜3.7 T, which neutron powder diffraction reveals to correspond to rotations of the helix plane away from the easy plane, as well as a small change in the propagation vector. Furthermore, we show that the sign of the ferroelectric polarization is reversible in a magnetic field, although no change is observed (or expected on the basis of the magnetic structure) due to the transition at 3.7 T. We finally justify the temperature dependence of the polarization in both zero-field ordered phases by a symmetry analysis of the free energy expansion, and attempt to account for the metamagnetic transition by adding anisotropic exchange interactions to our existing model for KCu3As2O7(OD ) 3 .

Measuring Orbital Angular Momentum (OAM) States of Vortex Beams with Annular Gratings

PubMed Central

Zheng, Shuang; Wang, Jian

2017-01-01

Measuring orbital angular momentum (OAM) states of vortex beams is of great importance in diverse applications employing OAM-carrying vortex beams. We present a simple and efficient scheme to measure OAM states (i.e. topological charge values) of vortex beams with annular gratings. The magnitude of the topological charge value is determined by the number of dark fringes after diffraction, and the sign of the topological charge value is distinguished by the orientation of the diffraction pattern. We first theoretically study the diffraction patterns using both annular amplitude and phase gratings. The annular phase grating shows almost 10-dB better diffraction efficiency compared to the annular amplitude grating. We then experimentally demonstrate the OAM states measurement of vortex beams using annular phase grating. The scheme works well even for high-order vortex beams with topological charge value as high as ± 25. We also experimentally show the evolution of diffraction patterns when slightly changing the fractional topological charge value of vortex beam from 0.1 to 1.0. In addition, the proposed scheme shows potential large tolerance of beam alignment during the OAM states measurement of vortex beams. PMID:28094325

Measuring Orbital Angular Momentum (OAM) States of Vortex Beams with Annular Gratings.

PubMed

Zheng, Shuang; Wang, Jian

2017-01-17

Measuring orbital angular momentum (OAM) states of vortex beams is of great importance in diverse applications employing OAM-carrying vortex beams. We present a simple and efficient scheme to measure OAM states (i.e. topological charge values) of vortex beams with annular gratings. The magnitude of the topological charge value is determined by the number of dark fringes after diffraction, and the sign of the topological charge value is distinguished by the orientation of the diffraction pattern. We first theoretically study the diffraction patterns using both annular amplitude and phase gratings. The annular phase grating shows almost 10-dB better diffraction efficiency compared to the annular amplitude grating. We then experimentally demonstrate the OAM states measurement of vortex beams using annular phase grating. The scheme works well even for high-order vortex beams with topological charge value as high as ± 25. We also experimentally show the evolution of diffraction patterns when slightly changing the fractional topological charge value of vortex beam from 0.1 to 1.0. In addition, the proposed scheme shows potential large tolerance of beam alignment during the OAM states measurement of vortex beams.

Growth, morphological properties and pulsed photo response of MoTe2 single crystal synthesized by DVT technique

NASA Astrophysics Data System (ADS)

Dixit, Vijay; Vyas, Chirag; Patel, Abhishek; Pathak, V. M.; Solanki, G. K.; Patel, K. D.

2018-05-01

Molybednum Di Telluride of group VI belongs to the family of layered transition metal di-chalcogenides (TMDCs). These TMDCs show good potential for applications in the field of optoelectronic devices as they are chemically inert trilayered structure of MX2 type. In the present investigation crystals of MoTe2 are grown by direct vapor transport technique in a dual zone horizontal furnace. The grown crystals were characterized by Energy Dispersive Analysis of X-rays (EDAX) to study its elemental and stoichiometric composition, Selected Area Electron Diffraction (SAED) confirms the hexagonal structure. Spot pattern of electron diffraction shows formation of single phase. Scanning Electron Microscope (SEM) shows the layer by layer growth of the crystals, Thermo Electric Power (TEP) reflects the p-type semiconducting nature of the grown crystals. As this material is photosensitive material having band gap of approximately 1.0 eV, a transient photo response against polychromatic radiation (40 mW/cm2) of photodetector is also measured which showed slow decay in generated photocurrent due to low trapping density within the active area of the prepared device. Thus, it shows that this material can be a good photovoltaic material for constructing a solar cell also.

Cheetah: software for high-throughput reduction and analysis of serial femtosecond X-ray diffraction data

PubMed Central

Barty, Anton; Kirian, Richard A.; Maia, Filipe R. N. C.; Hantke, Max; Yoon, Chun Hong; White, Thomas A.; Chapman, Henry

2014-01-01

The emerging technique of serial X-ray diffraction, in which diffraction data are collected from samples flowing across a pulsed X-ray source at repetition rates of 100 Hz or higher, has necessitated the development of new software in order to handle the large data volumes produced. Sorting of data according to different criteria and rapid filtering of events to retain only diffraction patterns of interest results in significant reductions in data volume, thereby simplifying subsequent data analysis and management tasks. Meanwhile the generation of reduced data in the form of virtual powder patterns, radial stacks, histograms and other meta data creates data set summaries for analysis and overall experiment evaluation. Rapid data reduction early in the analysis pipeline is proving to be an essential first step in serial imaging experiments, prompting the authors to make the tool described in this article available to the general community. Originally developed for experiments at X-ray free-electron lasers, the software is based on a modular facility-independent library to promote portability between different experiments and is available under version 3 or later of the GNU General Public License. PMID:24904246

Rigorous coupled wave analysis of acousto-optics with relativistic considerations.

PubMed

Xia, Guoqiang; Zheng, Weijian; Lei, Zhenggang; Zhang, Ruolan

2015-09-01

A relativistic analysis of acousto-optics is presented, and a rigorous coupled wave analysis is generalized for the diffraction of the acousto-optical effect. An acoustic wave generates a grating with temporally and spatially modulated permittivity, hindering direct applications of the rigorous coupled wave analysis for the acousto-optical effect. In a reference frame which moves with the acoustic wave, the grating is static, the medium moves, and the coupled wave equations for the static grating may be derived. Floquet's theorem is then applied to cast these equations into an eigenproblem. Using a Lorentz transformation, the electromagnetic fields in the grating region are transformed to the lab frame where the medium is at rest, and relativistic Doppler frequency shifts are introduced into various diffraction orders. In the lab frame, the boundary conditions are considered and the diffraction efficiencies of various orders are determined. This method is rigorous and general, and the plane waves in the resulting expansion satisfy the dispersion relation of the medium and are propagation modes. Properties of various Bragg diffractions are results, rather than preconditions, of this method. Simulations of an acousto-optical tunable filter made by paratellurite, TeO(2), are given as examples.

The use of analytical surface tools in the fundamental study of wear. [atomic nature of wear

NASA Technical Reports Server (NTRS)

Buckley, D. H.

1977-01-01

Various techniques and surface tools available for the study of the atomic nature of the wear of materials are reviewed These include chemical etching, x-ray diffraction, electron diffraction, scanning electron microscopy, low-energy electron diffraction, Auger emission spectroscopy analysis, electron spectroscopy for chemical analysis, field ion microscopy, and the atom probe. Properties of the surface and wear surface regions which affect wear, such as surface energy, crystal structure, crystallographic orientation, mode of dislocation behavior, and cohesive binding, are discussed. A number of mechanisms involved in the generation of wear particles are identified with the aid of the aforementioned tools.

An amplitude and phase hybrid modulation Fresnel diffractive optical element

NASA Astrophysics Data System (ADS)

Li, Fei; Cheng, Jiangao; Wang, Mengyu; Jin, Xueying; Wang, Keyi

2018-04-01

An Amplitude and Phase Hybrid Modulation Fresnel Diffractive Optical Element (APHMFDOE) is proposed here. We have studied the theory of APHMFDOE and simulated the focusing properties of it along the optical axis, which show that the focus can be blazed to other positions with changing the quadratic phase factor. Moreover, we design a Composite Fresnel Diffraction Optical Element (CFDOE) based on the characteristics of APHMFDOE. It greatly increases the outermost zone width without changing the F-number, which brings a lot of benefits to the design and processing of diffraction device. More importantly, the diffraction efficiency of the CFDOE is almost unchanged compared with AFZP at the same focus.

Two-photon x-ray diffraction

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

Stohr, J.

The interference pattern of a circular photon source has long been used to define the optical diffraction limit. Here we show the breakdown of conventional x-ray diffraction theory for the fundamental case of a “source”, consisting of a back-illuminated thin film in a circular aperture. When the conventional spontaneous x-ray scattering by atoms in the film is replaced at high incident intensity by stimulated resonant scattering, the film becomes the source of cloned photon twins and the diffraction pattern becomes self-focused beyond the diffraction limit. Furthermore, the case of cloned photon pairs is compared to and distinguished from entangled photonmore » pairs or biphotons.« less

Two-photon x-ray diffraction

DOE PAGES

Stohr, J.

2017-01-11

The interference pattern of a circular photon source has long been used to define the optical diffraction limit. Here we show the breakdown of conventional x-ray diffraction theory for the fundamental case of a “source”, consisting of a back-illuminated thin film in a circular aperture. When the conventional spontaneous x-ray scattering by atoms in the film is replaced at high incident intensity by stimulated resonant scattering, the film becomes the source of cloned photon twins and the diffraction pattern becomes self-focused beyond the diffraction limit. Furthermore, the case of cloned photon pairs is compared to and distinguished from entangled photonmore » pairs or biphotons.« less

Scanning electron microscopy, X-ray diffraction and thermal analysis study of the TiH{sub 2} foaming agent

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

Mandrino, Djordje, E-mail: djordje.mandrino@imt.si; Paulin, Irena; Skapin, Sreco D.

2012-10-15

The decomposition of commercially available TiH{sub 2} was investigated while performing different thermal treatments. TiH{sub 2} powder, which is widely used as a foaming agent, was heat treated at 450 Degree-Sign C for various times, from 15 min to 120 min. Scanning electron microscopy (SEM) images of the surfaces at different magnifications were obtained and interpreted. A Bragg-Brentano X-ray diffractometer was used to measure the X-ray diffraction (XRD) spectra on all five samples. A close examination of the diffraction spectra showed that for an as-received sample and samples undergoing the longest thermal treatment (1 and 2 h) these spectra canmore » be explained as deriving from cubic TiH{sub 1.924}, while for the other two samples they can be explained as deriving from tetragonal TiH{sub 1.924}. A constant-unit-cell-volume phase transition between the cubic and tetragonal phases in TiH{sub 2-y}-type compounds had been described in the literature. The unit-cell parameters obtained from measured spectra confirm that within the measurement uncertainty the unit-cell volume is indeed constant in all five samples. Thermo-gravimetry (TG) and differential thermal analysis (DTA) measurements were performed on all the samples, showing that the intensity of the dehydrogenation depends on the previous treatment of the TiH{sub 2}. After the thermal analysis XRD of the samples was performed again and the material was found to exhibit a Ti-like unit cell, but slightly enlarged due to the unreleased hydrogen. - Highlights: Black-Right-Pointing-Pointer TiH{sub 2} samples were cubic or tetragonal TiH{sub 1.924} Black-Right-Pointing-Pointer Onset of the hydrogen release temperature increases with the pre-treatment time. Black-Right-Pointing-Pointer Thermal dehydrogenation for the as-prepared TiH{sub 2} is a three-step process. Black-Right-Pointing-Pointer After thermal analysis 2 residual hydrogen TiH{sub x} phases, close to {alpha}Ti, appeared.« less

Synthesis and characterization of biopolymer protected zinc sulphide nanoparticles

NASA Astrophysics Data System (ADS)

Senapati, U. S.; Sarkar, D.

2015-09-01

Zinc sulphide (ZnS) nanoparticles are prepared by a simple, economic and green synthesis route. X-ray diffraction patterns confirm zinc blend structure. ZnS formation is confirmed through chemical analysis by energy dispersive analysis of X-rays. Transmission electron microscopy reveals formation of nanosize with dimension in the range of 8-2 nm. Band gap of the nanocrystals is found to lie in the range of 4.51-4.65 eV. Photoluminescence study indicate defect like vacancies. The growth mechanism of ZnS nanoparticles is discussed with the help of Fourier transform infrared spectroscopy and thermogravimetric analysis. The materials show high dielectric constant compared to its bulk counterpart. The dielectric loss of the samples shows anomalous behaviour. The frequency dependent A.C. conductivity of the samples is discussed both in high and low frequency regimes. Current-voltage (I-V) characteristic performed under dark and under illumination, shows excellent light response of the material.

Single Hit Energy-resolved Laue Diffraction

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

Patel, Shamim; Suggit, Matthew J.; Stubley, Paul G.

2015-05-15

In situ white light Laue diffraction has been successfully used to interrogate the structure of single crystal materials undergoing rapid (nanosecond) dynamic compression up to megabar pressures. However, information on strain state accessible via this technique is limited, reducing its applicability for a range of applications. We present an extension to the existing Laue diffraction platform in which we record the photon energy of a subset of diffraction peaks. This allows for a measurement of the longitudinal and transverse strains in situ during compression. Consequently, we demonstrate measurement of volumetric compression of the unit cell, in addition to the limitedmore » aspect ratio information accessible in conventional white light Laue. We present preliminary results for silicon, where only an elastic strain is observed. VISAR measurements show the presence of a two wave structure and measurements show that material downstream of the second wave does not contribute to the observed diffraction peaks, supporting the idea that this material may be highly disordered, or has undergone large scale rotation.« less

Application of graphene oxide-poly (vinyl alcohol) polymer nanocomposite for memory devices

NASA Astrophysics Data System (ADS)

Kaushal, Jyoti; Kaur, Ravneet; Sharma, Jadab; Tripathi, S. K.

2018-05-01

Significant attention has been gained by polymer nanocomposites because of their possible demands in future electronic memory devices. In the present work, device based on Graphene Oxide (GO) and polyvinyl alcohol (PVA) has been made and examined for the memory device application. The prepared Graphene oxide (GO) and GO-PVA nanocomposite (NC) has been characterized by X-ray Diffraction (XRD). GO nanosheets show the diffraction peak at 2θ = 11.60° and the interlayer spacing of 0.761 nm. The XRD of GO-PVA NC shows the diffraction peak at 2θ =18.56°. The fabricated device shows bipolar switching behavior having ON/OFF current ratio ˜102. The Write-Read-Erase-Read (WRER) cycles test shows that the Al/GO-PVA/Ag device has good stability and repeatability.

Experimental Analysis of Diffraction Effects from a Segmented MEMS Deformable Mirror for a Closed Loop Adaptive Optics System

DTIC Science & Technology

2010-06-01

different approaches were used to model MEMS OM as a grating in Zemax software. First, a 2D grating was directly modeled as a combination of two ID...method of modeling ~IEMS DM in Zemax was implemented by combining two ID gratings. Due to the fact that ZEl\\’IAX allows to easily use ID physical...optics shows thc far field diffractioll pattcrn, which in Zemax geometrical model shows up as distinct spots. each one corresponding to a specific

Synthesis and Properties of Ortho-Nitro-Fe Complex

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

Mishra, A.; Mishra, Niyati; Sharma, R.

2011-07-15

Ortho-Nitro-Fe complex (Transition metal complex) has synthesized by chemical route method and properties of made complex has characterized by X-Ray diffraction (XRD), Moessbauer spectroscopy, Fourier transformation infra-red spectroscopy (FTIR) and X-Ray photoelectron spectroscopy (XPS). XRD analysis shows that sample is crystalline in nature and having particle size in the range of few nano meters. Moessbauer spectroscopy at room temperature shows the oxidation state of Iron (central metal ion) after complaxasion. FTIR spectra of the complex confirms the coordination of metal ion with ligand.

Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.

2003-01-01

Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

Diffraction Studies of the Atomic Vibrations of Bulk and Surface Atoms in the Reciprocal and Real Spaces of Nanocrystalline SiC

NASA Technical Reports Server (NTRS)

Stelmakh, S.; Grzanka, E.; Weber, H.-P.; Vogel, S.; Palosz, B.; Palosz, B.

2004-01-01

To describe and evaluate the vibrational properties of nanoparticles it is necessary to distinguish between the surface and the core of the particles. Theoretical calculations show that vibrational density of states of the inner atoms of nanograins is similar to bulk material but shifted to higher energies which can be explained by the fact that the gain core is stressed (hardened) due to the presence of internal pressure. Theoretical calculations also show that there is a difference between vibrational properties of a crystal lattice of the grain interior in isolated particles and in a dense (sintered) nanocrystalline material. This is probably due to a coupling of the modes inside the grains via the grain boundaries in dense nanocrystalline bodies. We examined strains present in the surface shell based on examination of diamond and Sic nanocrystals in reciprocal (Bragg-type scattering) and real (PDF analysis) space analysis of neutron diffraction data. Recently we examined the atomic thermal motions in nanocrystalline Sic based on the assumption of a simple Einstein model for uncorrelated atomic notions. According to this model, the Bragg intensity is attenuated as a function of scattering angle by the Debye-Waller factor. Based on this assumption overall temperature factors were determined from the Wilson plots.

Growth and characterizaion of urea p-nitrophenol crystal: an organic nonlinear optical material for optoelectronic device application

NASA Astrophysics Data System (ADS)

Suresh, A.; Manikandan, N.; Jauhar, RO. MU.; Murugakoothan, P.; Vinitha, G.

2018-06-01

Urea p-nitrophenol, an organic nonlinear optical crystal was synthesized and grown adopting slow evaporation and seed rotation method. Single crystal X-ray diffraction study confirmed the formation of the desired crystal. High resolution X-ray diffraction study showed the defect nature of the crystal. The presence of functional groups in the material was confirmed by FTIR analysis. UV-Vis-NIR study indicates that the grown crystal has a wider transparency region with the lower cutoff wavelength at 423 nm. The grown crystal is thermally stable up to 120 °C as assessed by TG-DTA analysis. The optical homogeneity of the grown crystal was confirmed by birefringence study. The 1064 nm Nd-YAG laser was used to obtain laser induced surface damage threshold which was found to be 0.38, 0.25 and 0.33 GW/cm2 for (0 1 0), (1 1 - 1) and (0 1 1) planes, respectively. The dielectric study was performed to find the charge distribution inside the crystal. The hardness property of the titular material has been found using Vicker's microhardness study. The optical nonlinearity obtained from third order nonlinear optical measurements carried out using Z-scan technique showed that these samples could be exploited for optical limiting studies.

Inhibition effects of protein-conjugated amorphous zinc sulfide nanoparticles on tumor cells growth

NASA Astrophysics Data System (ADS)

Cao, Ying; Wang, Hua-Jie; Cao, Cui; Sun, Yuan-Yuan; Yang, Lin; Wang, Bao-Qing; Zhou, Jian-Guo

2011-07-01

In this article, a facile and environmentally friendly method was applied to fabricate BSA-conjugated amorphous zinc sulfide (ZnS) nanoparticles using bovine serum albumin (BSA) as the matrix. Transmission electron microscopy analysis indicated that the stable and well-dispersed nanoparticles with the diameter of 15.9 ± 2.1 nm were successfully prepared. The energy dispersive X-ray, X-ray powder diffraction, Fourier transform infrared spectrograph, high resolution transmission electron microscope, and selected area electron diffraction measurements showed that the obtained nanoparticles had the amorphous structure and the coordination occurred between zinc sulfide surfaces and BSA in the nanoparticles. In addition, the inhibition effects of BSA-conjugated amorphous zinc sulfide nanoparticles on tumor cells growth were described in detail by cell viability analysis, optical and electron microscopy methods. The results showed that BSA-conjugated amorphous zinc sulfide nanoparticles could inhibit the metabolism and proliferation of human hepatocellular carcinoma cells, and the inhibition was dose dependent. The half maximal inhibitory concentration (IC50) was 0.36 mg/mL. Overall, this study suggested that BSA-conjugated amorphous zinc sulfide nanoparticles had the application potential as cytostatic agents and BSA in the nanoparticles could provide the modifiable site for the nanoparticles to improve their bioactivity or to endow them with the target function.

Periodical energy oscillation and pulse splitting in sinusoidal volume holographic grating.

PubMed

Yan, Xiaona; Gao, Lirun; Dai, Ye; Yang, Xihua; Chen, Yuanyuan; Ma, Guohong

2014-07-28

This paper presents dynamical diffraction properties of a femtosecond pulse in a sinusoidal volume holographic grating (VHG). By the modified coupled-wave equations of Kogelnik, we show that the diffraction of a femtosecond pulse on the VHG gives rise to periodical energy oscillation and pulse splitting. In the initial stage of diffraction, one diffracted pulse and one transmitted pulse emerge, and energy of the transmitted pulse periodically transfers to the diffracted pulse and vice versa. In the latter stage, both the diffracted and transmitted pulses split into two spatially separated pulses. One pair of transmitted and diffracted pulses propagates in the same direction and forms the output diffracted dual pulses of the VHG, and the other pair of pulses forms the output transmitted dual pulses. The pulse interval between each pair of dual pulses is in linearly proportional to the refractive index modulation and grating thickness. By the interference effect and group velocity difference we give explanations on the periodical energy oscillation and pulse splitting respectively.

Examination of Short- and Long-Range Atomic Order Nanocrystalline SiC and Diamond by Powder Diffraction Methods

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Gierlotka, S.; Weber, H.-P.; Proffen, T.; Palosz, W.

2002-01-01

The real atomic structure of nanocrystals determines unique, key properties of the materials. Determination of the structure presents a challenge due to inherent limitations of standard powder diffraction techniques when applied to nanocrystals. Alternate methodology of the structural analysis of nanocrystals (several nanometers in size) based on Bragg-like scattering and called the "apparent lattice parameter" (alp) is proposed. Application of the alp methodology to examination of the core-shell model of nanocrystals will be presented. The results of application of the alp method to structural analysis of several nanopowders were complemented by those obtained by determination of the Atomic Pair Distribution Function, PDF. Based on synchrotron and neutron diffraction data measured in a large diffraction vector of up to Q = 25 Angstroms(exp -1), the surface stresses in nanocrystalline diamond and SiC were evaluated.

Higher-order harmonics of limited diffraction Bessel beams

PubMed

Ding; Lu

2000-03-01

We investigate theoretically the nonlinear propagation of the limited diffraction Bessel beam in nonlinear media, under the successive approximation of the KZK equation. The result shows that the nth-order harmonic of the Bessel beam, like its fundamental component, is radially limited diffracting, and that the main beamwidth of the nth-order harmonic is exactly 1/n times that of the fundamental.

Contents and occurrence of cadmium in the coals from Guizhou province, China.

PubMed

Song, Dangyu; Wang, Mingshi; Zhang, Junying; Zheng, Chuguang

2008-10-01

Eleven raw coal samples were collected from Liuzhi, Suicheng, Zunyi, Xingren, Xingyi, and Anlong districts in Guizhou Province, Southwest China. The content of cadmium (Cd) in coal was determined using inductively coupled plasma mass-spectrometry (ICP-MS). Cd contents ranged from 0.146 to 2.74 ppm (whole coal basis), with an average of 1.09 ppm. In comparison with the arithmetic means of Cd in Chinese coal (0.25 ppm), this is much higher. In order to find its occurrence in coal, float-sink analysis and a coal flotation test by progressive release were conducted on two raw coal samples. The content of the Cd and ash yield of the flotation products were determined. The organic matter was removed by low-temperature ashing (LTA). X-ray diffraction (XRD) was used to differentiate the main, minor, and trace minerals in the LTA from different flotation subproducts. Quartz, kaolinite, pyrite, and calcite were found to dominate the mineral matters, with a proportion of anatase, muscovite, and illite. Then quantitative analysis of minerals in LTA was conducted using material analysis using diffraction (MAUD) based on the Rietveld refinement method. Results show that Cd has a strong association with kaolinite.

X-ray powder diffraction, spectroscopic study, dielectric properties and thermal analysis of new doped compound TiGa0.67Te2.33O8

NASA Astrophysics Data System (ADS)

Smaoui, S.; Ben Aribia, W.; Kabadou, A.; Abdelmouleh, M.

2017-04-01

A novel mixed valence tellurium oxide, TiGa0.67Te2.33O8, was synthesized and its crystal structure determined using the X-ray powder diffraction technique. The obtained oxide was found to crystallize in a cubic unit-cell, Ia 3 bar space group, with the lattice parameter a = 10.9557(1) Å. Rietveld refinement of the structure led to ultimate confidence factors Rp = 7.63 and Rwp = 6.71. This structure was based on slabs containing groups of (Te/Ga)O4 joined by the metal cations Ti4+. The structure analysis showed a cation ordering of Te4+ and Te6+ yielding a TiGa2/3Te7/3O8 formula. The IR and RAMAN spectra confirmed the presence of the TiO6 and (Te/Ga)O4 groups. The dielectric anomalies observed at 500 K were attributed to the mixed valence structure, arising from the mixed-valence Te6+/Te4+. We detected only one peak in thermal behavior by the DTA/TG analysis; which implied a melting reaction.

A wavelet transform algorithm for peak detection and application to powder x-ray diffraction data.

PubMed

Gregoire, John M; Dale, Darren; van Dover, R Bruce

2011-01-01

Peak detection is ubiquitous in the analysis of spectral data. While many noise-filtering algorithms and peak identification algorithms have been developed, recent work [P. Du, W. Kibbe, and S. Lin, Bioinformatics 22, 2059 (2006); A. Wee, D. Grayden, Y. Zhu, K. Petkovic-Duran, and D. Smith, Electrophoresis 29, 4215 (2008)] has demonstrated that both of these tasks are efficiently performed through analysis of the wavelet transform of the data. In this paper, we present a wavelet-based peak detection algorithm with user-defined parameters that can be readily applied to the application of any spectral data. Particular attention is given to the algorithm's resolution of overlapping peaks. The algorithm is implemented for the analysis of powder diffraction data, and successful detection of Bragg peaks is demonstrated for both low signal-to-noise data from theta-theta diffraction of nanoparticles and combinatorial x-ray diffraction data from a composition spread thin film. These datasets have different types of background signals which are effectively removed in the wavelet-based method, and the results demonstrate that the algorithm provides a robust method for automated peak detection.

Application of holographic sub-wavelength diffraction gratings for monitoring of kinetics of bioprocesses

NASA Astrophysics Data System (ADS)

Tamulevičius, Tomas; Šeperys, Rimas; Andrulevičius, Mindaugas; Kopustinskas, Vitoldas; Meškinis, Šarūnas; Tamulevičius, Sigitas; Mikalayeva, Valeryia; Daugelavičius, Rimantas

2012-09-01

In this work we present a refractive index (RI) sensor based on a sub-wavelength holographic diffraction grating. The sensor chip was fabricated by dry etching of the finely spaced (d = 428 nm) diffraction grating in SiOx doped diamond like carbon (DLC) film. It is shown that employing a fabricated sensor chip, and using the proposed method of analysis of data, one can inspect kinetics of processes in liquids occurring in the vicinity of the grating surface. The method is based on the spectral composition analysis of polarized polychromatic light reflected from the sub-wavelength diffraction grating. The RI measurement system was tested with different model liquid analytes including 25 wt.%, 50 wt.% sugar water solutions, 10 °C, 50 °C distilled water, also Gram-positive bacteria Bacillus subtilis interaction with ion-permeable channels forming antibiotic gramicidin D and a murolytic enzyme lysozyme. Analysis of the data set of specular reflection spectra enabled us to follow the kinetics of the RI changes in the analyte with millisecond resolution. Detectable changes in the effective RI were not worse than Δn = 10-4.

Coherent diffraction imaging: consistency of the assembled three-dimensional distribution.

PubMed

Tegze, Miklós; Bortel, Gábor

2016-07-01

The short pulses of X-ray free-electron lasers can produce diffraction patterns with structural information before radiation damage destroys the particle. From the recorded diffraction patterns the structure of particles or molecules can be determined on the nano- or even atomic scale. In a coherent diffraction imaging experiment thousands of diffraction patterns of identical particles are recorded and assembled into a three-dimensional distribution which is subsequently used to solve the structure of the particle. It is essential to know, but not always obvious, that the assembled three-dimensional reciprocal-space intensity distribution is really consistent with the measured diffraction patterns. This paper shows that, with the use of correlation maps and a single parameter calculated from them, the consistency of the three-dimensional distribution can be reliably validated.

Evaluation of stress in high pressure radial diffraction: application to hcp Co

NASA Astrophysics Data System (ADS)

Merkel, S.; Tome, C.; Wenk, H.

2007-12-01

Understanding the coupling between elastic and plastic behaviour in hcp Co plastically deformed is important as it can serve as a starting model for improving our understanding of hcp-Fe, the main constituent of the Earth's inner core. For many years, the radial diffraction technique has been used to study mechanical properties under pressure. In those experiments, a polycrystalline sample is plastically deformed between two diamond anvils and lattice spacings are measured using diffraction, with the incoming x-ray beam perpendicular to the compression direction. From the variations of the d-spacings with the diffraction angle, we deduce information on the hydrostatic and deviatoric stress in the sample, while the variations of diffraction intensities provide information on the lattice preferred orientations within the polycrystal. Theories have been developed to relate the observed lattice strains to elastic moduli and stress within the sample (1). However, those models do not account for the effect of plastic deformation and, as a consequence, stress determinations can be inconsistent between lattice planes. In particular, experiments on cobalt have shown that plasticity effects on lattice strains were particularly large in hcp metals (2). This implies that the elastic moduli previously measured for hcp-iron using this technique are not directly related to single-crystal elastic moduli(3). Addressing this problem requires us to consider plastic relaxation, in addition to elastic effects. This can be done using polycrystal elasto-plastic models, which account for slip activity and the threshold stresses associated with their activation. Here, we present new results on modeling radial diffraction experiments using an elasto-plastic self-consistent (EPSC) model and show how the model can be used to interpret radial diffraction data on hcp-Co. More important, we also show how this can be used to derive information about the active slip systems and their critical stress of activation. (1) A.K. Singh, C. Balasingh, Mao, R.J. Hemley & J. Shu, Analysis of lattice strains measured under non- hydrostatic pressure, J. Appl. Phys., 1998, 83, 7567-7575 (2) S. Merkel, N. Miyajima, D. Antonangeli, G. Fiquet & T. Yagi, Lattice preferred orientation and stress in polycrystalline hcp-Co plastically deformed under high pressure, J. Appl. Phys., 2006, 100, 023510 (3) D. Antonangeli, S. Merkel & D. L. Farber, Elastic anisotropy in hcp metals at high pressure and the sound wave anisotropy of the Earth's inner core, Geophys. Res. Lett., 2006, 33, L24303

Crystal structure prediction supported by incomplete experimental data

NASA Astrophysics Data System (ADS)

Tsujimoto, Naoto; Adachi, Daiki; Akashi, Ryosuke; Todo, Synge; Tsuneyuki, Shinji

2018-05-01

We propose an efficient theoretical scheme for structure prediction on the basis of the idea of combining methods, which optimize theoretical calculation and experimental data simultaneously. In this scheme, we formulate a cost function based on a weighted sum of interatomic potential energies and a penalty function which is defined with partial experimental data totally insufficient for conventional structure analysis. In particular, we define the cost function using "crystallinity" formulated with only peak positions within the small range of the x-ray-diffraction pattern. We apply this method to well-known polymorphs of SiO2 and C with up to 108 atoms in the simulation cell and show that it reproduces the correct structures efficiently with very limited information of diffraction peaks. This scheme opens a new avenue for determining and predicting structures that are difficult to determine by conventional methods.

Polyhydroxyalkanoate-based natural synthetic hybrid copolymer films: A small-angle neutron scattering study

NASA Astrophysics Data System (ADS)

Foster, L. John R.; Knott, Robert; Sanguanchaipaiwong, Vorapat; Holden, Peter J.

2006-11-01

Polyhydroxyalkanoates have attracted attention as biodegradable alternatives to conventional thermoplastics and as biomaterials. Through modification of their biosynthesis using Pseudomonas oleovorans, we have manipulated the material properties of these biopolyesters and produced a natural-synthetic hybrid copolymer of polyhydroxyoctanoate- block-diethylene glycol (PHO- b-DEG). A mixture of PHO and PHO-DEG were solvent cast from analytical grade chloroform and analysed using small-angle neutron scattering. A scattering pattern, easily distinguished above the background, was displayed by the films with a diffraction ring at q∼0.12 Å -1. This narrow ring of intensity is suggestive of a highly ordered system. Analysis of the diffraction pattern supported this concept and showed a d-spacing of approximately 50 Å. In addition, conformation of the hybrid polymer chains can be manipulated to support their self-assembly into ordered microporous films.

Crystallization and preliminary X-ray diffraction analysis of crotoxin B from Crotalus durissus collilineatus venom

PubMed Central

Salvador, G. H. M.; Fernandes, C. A. H.; Corrêa, L. C.; Santos-Filho, N. A.; Soares, A. M.; Fontes, M. R. M.

2009-01-01

Crotoxin B is a basic phospholipase A2 found in the venom of several Crotalus durissus ssp. rattlesnakes and is one of the subunits that constitute crotoxin, the main component of the venom of these snakes. This heterodimeric toxin is related to important envenomation effects such as neurological disorders, myotoxicity and renal failure. Although crotoxin was first crystallized in 1938, the first structural data only became available in 2007 (for crotoxin B from C. durissus terrificus) and showed an ambiguous result for the biological assembly, which could be either dimeric or tetrameric. In this work, the crystallization, X-ray diffraction data collection at 2.2 Å resolution and molecular-replacement solution of a dimeric complex formed by two crotoxin B isoforms from C. durissus collilineatus venom is presented. PMID:19851009

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

DOE PAGES

Golovchak, R.; Lucas, P.; Oelgoetz, J.; ...

2015-01-13

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

Synthesis and characterization of Ca-doped LaMnAsO

NASA Astrophysics Data System (ADS)

Liu, Yong; Straszheim, Warren E.; Das, Pinaki; Islam, Farhan; Heitmann, Thomas W.; McQueeney, Robert J.; Vaknin, David

2018-05-01

We report on our attempt to hole-dope the antiferromagnetic semiconductor LaMnAsO by substitution of the La3 + site by Ca2 +. We use neutron and x-ray diffraction, magnetic susceptibility, and transport techniques to characterize polycrystalline (La1 -xCax)MnAsO samples prepared by solid-state reaction and find that the parent compound is highly resistant to substitution with an upper limit x ≤0.01 . Magnetic susceptibility of the parent and the x =0.002 (xnom=0.04 ) compounds indicate a negligible presence of magnetic impurities (i.e., MnO or MnAs). Rietveld analysis of neutron and x-ray diffraction data shows the preservation of both the tetragonal (P 4 /n m m ) structure upon doping and the antiferromagnetic ordering temperature, TN=355 ±5 K.

Correlation of electron backscatter diffraction and piezoresponse force microscopy for the nanoscale characterization of ferroelectric domains in polycrystalline lead zirconate titanate

NASA Astrophysics Data System (ADS)

Burnett, T. L.; Weaver, P. M.; Blackburn, J. F.; Stewart, M.; Cain, M. G.

2010-08-01

The functional properties of ferroelectric ceramic bulk or thin film materials are strongly influenced by their nanostructure, crystallographic orientation, and structural geometry. In this paper, we show how, by combining textural analysis, through electron backscattered diffraction, with piezoresponse force microscopy, quantitative measurements of the piezoelectric properties can be made at a scale of 25 nm, smaller than the domain size. The combined technique is used to obtain data on the domain-resolved effective single crystal piezoelectric response of individual crystallites in Pb(Zr0.4Ti0.6)O3 ceramics. The results offer insight into the science of domain engineering and provide a tool for the future development of new nanostructured ferroelectric materials for memory, nanoactuators, and sensors based on magnetoelectric multiferroics.

In situ study of LaY2Ni9 compound as Ni MH negative-electrode material

NASA Astrophysics Data System (ADS)

Latroche, M.; Isnard, O.

2008-03-01

The behavior of a Ni-MH (metal hydride) negative composite electrode made of LaY2Ni9 active material has been studied dynamically using in situ neutron diffraction during a complete charge-discharge electrochemical cycle. From the analysis of the collected diffraction patterns, the phase identity, phase amount variations and cell volume evolutions have been determined as a function of the electrochemical state of (dis)charge. The active material shows a typical two-phase behavior with equilibrium between a hydrogen-poor α phase and a hydrogen-rich β one. The lower electrochemical reversible capacity as compared to solid-gas properties has been interpreted in terms of hydrogen gas evolving during charge and kinetic limitation due to slow β to α transformation during discharge, which hinders high discharge rates.

Enhanced antibacterial activity of zinc oxide nanoparticles synthesized using Petroselinum crispum extracts

NASA Astrophysics Data System (ADS)

Stan, Manuela; Popa, Adriana; Toloman, Dana; Silipas, Teofil-Danut; Vodnar, Dan Cristian; Katona, Gabriel

2015-12-01

The present contribution reports the synthesis of zinc oxide nanoparticles (ZnO NPs) using aqueous leaf and root extracts of Petroselinum crispum (parsley) and characterization of as-prepared samples. ZnO NPs are subjected to X-ray diffraction (XRD), transmission electron microscopy (TEM) and electron paramagnetic resonance (EPR) studies. The XRD studies reveal a hexagonal wurtzite structure without supplementary diffraction lines for all ZnO samples. TEM analysis shows that the particle size is influenced by the type of plant extract. The EPR spectra indicate the presence of Mn2+ ions in ZnO sample synthesized using P. crispum leaf extract, while zinc vacancy complexes and oxygen vacancies are evidenced in all analyzed samples. ZnO NPs synthesized using P. crispum extracts exhibit increased (2-16 times) antibacterial activity as compared to chemically synthesized ZnO NPs.

A uniform GTD analysis of the EM diffraction by a thin dielectric/ferrite half-plane and related configurations

NASA Technical Reports Server (NTRS)

Rojas, Roberto G.

1985-01-01

A uniform geometrical theory of diffraction (UTD) solution is developed for the problem of the diffraction by a thin dielectric/ferrite half plane when it is excited by a plane, cylindrical, or surface wave field. Both transverse electric and transverse magnetic cases are considered. The solution of this problem is synthesized from the solutions to the related problems of EM diffraction by configurations involving perfectly conducting electric and magnetic walls covered by a dielectric/ferrite half-plane of one half the thickness of the original half-plane.

Structure analysis of the single-domain Si(111)4 × 1-In surface by μ-probe Auger electron diffraction and μ-probe reflection high energy electron diffraction

NASA Astrophysics Data System (ADS)

Nakamura, N.; Anno, K.; Kono, S.

1991-10-01

A single-domain Si(111)4 × 1-In surface has been studied by μ-probe reflection high-energy electron diffraction (RHEED) to elucidate the symmetry of the 4 × 1 surface. Azimuthal diffraction patterns of In MNN Auger electron have been obtained by a μ-probe Auger electron diffraction (AED) apparatus from the single-domain Si(111)4 × 1-In surface. On the basis of information from scanning tunneling microscopy [J. Microsc. 152 (1988) 727] and under the assumption that the 4 × 1 surface is composed of In-overlayers, the μ-probe AED patterns were kinematically analyzed to reach a concrete model of indium arrangement.

Wigner analysis of three dimensional pupil with finite lateral aperture

PubMed Central

Chen, Hsi-Hsun; Oh, Se Baek; Zhai, Xiaomin; Tsai, Jui-Chang; Cao, Liang-Cai; Barbastathis, George; Luo, Yuan

2015-01-01

A three dimensional (3D) pupil is an optical element, most commonly implemented on a volume hologram, that processes the incident optical field on a 3D fashion. Here we analyze the diffraction properties of a 3D pupil with finite lateral aperture in the 4-f imaging system configuration, using the Wigner Distribution Function (WDF) formulation. Since 3D imaging pupil is finite in both lateral and longitudinal directions, the WDF of the volume holographic 4-f imager theoretically predicts distinct Bragg diffraction patterns in phase space. These result in asymmetric profiles of diffracted coherent point spread function between degenerate diffraction and Bragg diffraction, elucidating the fundamental performance of volume holographic imaging. Experimental measurements are also presented, confirming the theoretical predictions. PMID:25836443

Synthesis, structural characterization and antitumor activity of a Ca(II) coordination polymer based on 4-formyl-1,3-benzenedisulfonate-2-furoic acid hydrazide ligands

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

Tai, Xi-Shi, E-mail: taixs@wfu.edu.cn; Wang, Xin

2017-03-15

A new Ca(II) coordination polymer, ([CaL(H{sub 2}O){sub 4}] · (H{sub 2}O){sub 4}){sub n} (L = 4-formyl-1,3-benzenedisulfonate-2-furoic acid hydrazide) has been prepared by one-pot synthesis method. And it was characterized by elemental analysis, IR and thermal analysis. The result of X-ray single-crystal diffraction analysis shows that the Ca(II) complex molecules form one-dimensional chain structure by the bridging oxygen atoms. The anti-tumor activity of L ligand and the Ca(II) coordination polymer has also been studied.

Polarization-dependent diffraction in all-dielectric, twisted-band structures

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

Kardaś, Tomasz M.; Jagodnicka, Anna; Wasylczyk, Piotr, E-mail: pwasylcz@fuw.edu.pl

2015-11-23

We propose a concept for light polarization management: polarization-dependent diffraction in all-dielectric microstructures. Numerical simulations of light propagation show that with an appropriately configured array of twisted bands, such structures may exhibit zero birefringence and at the same time diffract two circular polarizations with different efficiencies. Non-birefringent structures as thin as 3 μm have a significant difference in diffraction efficiency for left- and right-hand circular polarizations. We identify the structural parameters of such twisted-band matrices for optimum performance as circular polarizers.

Binary logic based purely on Fresnel diffraction

NASA Astrophysics Data System (ADS)

Hamam, H.; de Bougrenet de La Tocnaye, J. L.

1995-09-01

Binary logic operations on two-dimensional data arrays are achieved by use of the self-imaging properties of Fresnel diffraction. The fields diffracted by periodic objects can be considered as the superimposition of weighted and shifted replicas of original objects. We show that a particular spatial organization of the input data can result in logical operations being performed on these data in the considered diffraction planes. Among various advantages, this approach is shown to allow the implementation of dual-track, nondissipative logical operators. Image algebra is presented as an experimental illustration of this principle.

Ultrafast electron diffraction with megahertz MeV electron pulses from a superconducting radio-frequency photoinjector

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

Feng, L. W.; Lin, L.; Huang, S. L.

We report ultrafast relativistic electron diffraction operating at the megahertz repetition rate where the electron beam is produced in a superconducting radio-frequency (rf) photoinjector. We show that the beam quality is sufficiently high to provide clear diffraction patterns from gold and aluminium samples. With the number of electrons, several orders of magnitude higher than that from a normal conducting photocathode rf gun, such high repetition rate ultrafast MeV electron diffraction may open up many new opportunities in ultrafast science.

Publications - GMC 42 | Alaska Division of Geological & Geophysical Surveys

Science.gov Websites

DGGS GMC 42 Publication Details Title: X-ray diffraction clay mineralogy analysis of the J.W. Dalton #1 for more information. Bibliographic Reference Unknown, 1984, X-ray diffraction clay mineralogy

Extraction and Physicochemical Characterization of a New Polysaccharide Obtained from the Fresh Fruits of Abelmoschus Esculentus

PubMed Central

Emeje, Martins; Isimi, Christiana; Byrn, Stephen; Fortunak, Joseph; Kunle, Olobayo; Ofoefule, Sabinus

2011-01-01

This paper is the first multi-scale characterization of the fluidize-dried gum extracted from the fresh fruits of the plant Abelmoschus esculentus. It describes the physical, thermal, sorptional and functional properties of this natural gum. Elemental analysis, scanning electron microscopy (SEM), particle size analysis, X-ray powder diffraction (XPRD), thermo-gravimetric analysis (TGA), differential scanning calorimetry (DSC), fourier transmittance infra red (FT-IR), and nuclear magnetic resonance (NMR) spectroscopy were used to characterize the gum sample. Abelmoschus Esculentus Gum (AEG) had a glass transition temperature (Tg) of 70°C and no melting peak. It showed a 14.91% loss in weight at 195°C. X-ray diffractogram showed numerous broad halos for AEG. Elemental analysis showed that AEG contains 39.5, 7.3, 51.8, and 1.4% carbon, hydrogen, oxygen and nitrogen respectively. The results obtained in this study established the fundamental characteristics of AEG and suggests its potential application in the food, cosmetic and pharmaceutical sectors. PMID:24250349

Insertion of Guest Molecules into a Mixed Ligand Metal-Organic Framework via Single-Crystal-to-Single Crystal Guest Exchange

DTIC Science & Technology

2014-07-01

powder x-ray diffraction (PXRD), thermogravimentric analysis (TGA), and Fourier transform infrared (FTIR). 15. SUBJECT TERMS Metal organic frame work...the inclusion by using a variety of analytical techniques, such as powder x-ray diffraction (PXRD), thermo-gravimetric analysis (TGA), Fourier...Characterizations Analysis of the MOF and the complexes with the MOF and the guest molecules was performed using an Agilent GC-MS (Model 6890N GC and Model 5973N

Determination of the geometric corrugation of graphene on SiC(0001) by grazing incidence fast atom diffraction

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

Zugarramurdi, A.; Debiossac, M.; Lunca-Popa, P.

2015-03-09

We present a grazing incidence fast atom diffraction (GIFAD) study of monolayer graphene on 6H-SiC(0001). This system shows a Moiré-like 13 × 13 superlattice above the reconstructed carbon buffer layer. The averaging property of GIFAD results in electronic and geometric corrugations that are well decoupled; the graphene honeycomb corrugation is only observed with the incident beam parallel to the zigzag direction while the geometric corrugation arising from the superlattice is revealed along the armchair direction. Full-quantum calculations of the diffraction patterns show the very high GIFAD sensitivity to the amplitude of the surface corrugation. The best agreement between the calculated and measuredmore » diffraction intensities yields a corrugation height of 0.27 ± 0.03 Å.« less

Study of Structural Morphology of Hemp Fiber from the Micro to the Nanoscale

NASA Astrophysics Data System (ADS)

Wang, Bei; Sain, Mohini; Oksman, Kristiina

2007-03-01

The focus of this work has been to study how high pressure defibrillation and chemical purification affect the hemp fiber morphology from micro to nanoscale. Microscopy techniques, chemical analysis and X-ray diffraction were used to study the structure and properties of the prepared micro and nanofibers. Microscopy studies showed that the used individualization processes lead to a unique morphology of interconnected web-like structure of hemp fibers. The nanofibers are bundles of cellulose fibers of widths ranging between 30 and 100 nm and estimated lengths of several micrometers. The chemical analysis showed that selective chemical treatments increased the α-cellulose content of hemp nanofibers from 75 to 94%. Fourier transform infrared spectroscopy (FTIR) study showed that the pectins were partially removed during the individualization treatments. X-ray analysis showed that the relative crystallinity of the studied fibers increased after each stage of chemical and mechanical treatments. It was also observed that the hemp nanofibers had an increased crystallinity of 71 from 57% of untreated hemp fibers.

Study for the dispersion of double-diffraction spectrometers

NASA Astrophysics Data System (ADS)

Pang, Yajun; Zhang, Yinxin; Yang, Huaidong; Huang, Zhanhua; Xu, Mingming; Jin, Guofan

2018-01-01

Double-cascade spectrometers and double-pass spectrometers can be uniformly called double-diffraction spectrometers. In current double-diffraction spectrometers design theory, the differences of the incident angles in the second diffraction are ignored. There is a significant difference between the design in theory and the actual result. In this study, based on the geometries of the double-diffraction spectrometers, we strictly derived the theoretical formulas of their dispersion. By employing the ZEMAX simulation software, verification of our theoretical model is implemented, and the simulation results show big agreement with our theoretical formulas. Based on the conclusions, a double-pass spectrometer was set up and tested, and the experiment results agree with the theoretical model and the simulation.

Hydrogen incorporation induced the octahedral symmetry variation in VO2 films

NASA Astrophysics Data System (ADS)

Lee, Dooyong; Kim, Hyegyeong; Kim, Ji Woong; Lee, Ik Jae; Kim, Yooseok; Yun, Hyung-Joong; Lee, Jouhahn; Park, Sungkyun

2017-02-01

This study examined the microscopic aspects of macroscopic physical property variations of hydrogen annealed VO2 films, deposited on Al2O3(0001) substrates by RF magnetron sputtering. The temperature-dependent electrical resistivity showed that the as-grown film exhibited a metal-insulator-transition (MIT) at 55.20 °C and 49.26 °C during heating and cooling, respectively. On the other hand, no MIT was observed for the film annealed under a hydrogen environment. Spectroscopic measurements during the in-situ hydrogenation process showed that hydrogen annealing (∼0.3 mbar, up to 300 °C) promoted the V3+ state above 100 °C. Raman spectroscopy and X-ray diffraction confirmed that the as-grown film changed from a monoclinic to rutile structure during hydrogen annealing. In addition, the shift of the (020) diffraction peak position of the hydrogen-annealed film to a lower angle compare to that of the known rutile VO2 film was attributed to the expansion of the unit cell. In addition, local structure analysis showed that an increase in octahedral symmetry after hydrogen annealing is one of the main explanations for the metallic characteristics of the hydrogen-annealed film.

Structural and magnetic investigations of single-crystalline neodymium zirconate pyrochlore Nd2Zr2O7

NASA Astrophysics Data System (ADS)

Hatnean, M. Ciomaga; Lees, M. R.; Petrenko, O. A.; Keeble, D. S.; Balakrishnan, G.; Gutmann, M. J.; Klekovkina, V. V.; Malkin, B. Z.

2015-05-01

We report structural and magnetic properties studies of large high-quality single crystals of the frustrated magnet Nd2Zr2O7 . Powder x-ray diffraction analysis confirms that Nd2Zr2O7 adopts the pyrochlore structure. Room-temperature x-ray diffraction and time-of-flight neutron-scattering experiments show that the crystals are stoichiometric in composition with no measurable site disorder. The temperature dependence of the magnetic susceptibility shows no magnetic ordering at temperatures down to 0.5 K. Fits to the magnetic susceptibility data using a Curie-Weiss law reveal a ferromagnetic coupling between the Nd moments. Magnetization versus field measurements show a local Ising anisotropy along the <111 > axes of the Nd3 + ions in the ground state. Specific heat versus temperature measurements in zero applied magnetic field indicate the presence of a thermal anomaly below T ˜7 K, but no evidence of magnetic ordering is observed down to 0.5 K. The experimental temperature dependence of the single-crystal bulk dc susceptibility and isothermal magnetization are analyzed using crystal field theory and the crystal field parameters and exchange coupling constants determined.

Micromorphology of sialoliths in submandibular salivary gland: a scanning electron microscope and X-ray diffraction analysis.

PubMed

Kasaboğlu, Oğuzcan; Er, Nuray; Tümer, Celal; Akkocaoğlu, Murat

2004-10-01

Sialoliths are common in the submandibular gland and its duct system. The exact cause of formation of a sialolith is still a matter of debate. The aim of this study was to analyze 6 sialoliths ultrastructurally to determine their development mechanism in the submandibular salivary glands. Six sialoliths retrieved from the hilus and duct of the submandibular salivary glands of 6 patients with sialadenitis were analyzed ultrastructurally by scanning electron microscope and x-ray diffractometer. Scanning electron microscope revealed mainly irregular, partly rudely hexagonal, needle-like and plate-shaped crystals. The cross-section from the surface to the inner part of the sialoliths showed no organic material. X-ray diffraction showed that the sialoliths were composed of hydroxyapatite crystals. Energy dispersive x-ray microanalysis showed that all of the samples contained high levels of Ca and P, and small amounts of Mg, Na, Cl, Si, Fe, and K. The main structures of the submandibular sialoliths were found to be hydroxyapatite crystals. No organic cores were observed in the central parts of the sialoliths. In accordance with these preliminary results, sialoliths in the submandibular salivary glands may arise secondary to sialadenitis, but not via a luminal organic nidus.

Color characterization of coatings with diffraction pigments.

PubMed

Ferrero, A; Bernad, B; Campos, J; Perales, E; Velázquez, J L; Martínez-Verdú, F M

2016-10-01

Coatings with diffraction pigments present high iridescence, which needs to be characterized in order to describe their appearance. The spectral bidirectional reflectance distribution functions (BRDFs) of six coatings with SpectraFlair diffraction pigments were measured using the robot-arm-based goniospectrophotometer GEFE, designed and developed at CSIC. Principal component analysis has been applied to study the coatings of BRDF data. From data evaluation and based on theoretical considerations, we propose a relevant geometric factor to study the spectral reflectance and color gamut variation of coatings with diffraction pigments. At fixed values of this geometric factor, the spectral BRDF component due to diffraction is almost constant. Commercially available portable goniospectrophotometers, extensively used in several industries (automotive and others), should be provided with more aspecular measurement angles to characterize the complex reflectance of goniochromatic coatings based on diffraction pigments, but they would not require either more than one irradiation angle or additional out-of-plane geometries.

Vibrational, DFT, and thermal analysis of 2,4,6-triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy) propanoate acrylic acid monosolvate monohydrate

NASA Astrophysics Data System (ADS)

Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Anbalagan, G.

2013-12-01

New organic crystals of 2,4,6-triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy) propanoate acrylic acid monosolvate monohydrate (MAC) have been obtained from aqueous solution by the slow solvent evaporation method at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallises in the triclinic system with centrosymmetric space group P-1. FT-IR and FT-Raman spectra of MAC have been recorded and analyzed. The molecular geometry and vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-31G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction data. The theoretical results show that the optimized geometry can well reproduce the crystal structure, and the calculated vibrational frequency values show good agreement with experimental values. A study of the electronic properties, such as HOMO and LUMO energies and Molecular electrostatic potential (MEP) were performed. Mulliken charges and NBO charges of the title molecule were also calculated and interpreted. Thermogravimetric analysis has been done to study the thermal behaviour of MAC. The 13C and 1H nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results.

Non-destructive detection of cross-sectional strain and defect structure in an individual Ag five-fold twinned nanowire by 3D electron diffraction mapping.

PubMed

Fu, Xin; Yuan, Jun

2017-07-24

Coherent x-ray diffraction investigations on Ag five-fold twinned nanowires (FTNWs) have drawn controversial conclusions concerning whether the intrinsic 7.35° angular gap could be compensated homogeneously through phase transformation or inhomogeneously by forming disclination strain field. In those studies, the x-ray techniques only provided an ensemble average of the structural information from all the Ag nanowires. Here, using three-dimensional (3D) electron diffraction mapping approach, we non-destructively explore the cross-sectional strain and the related strain-relief defect structures of an individual Ag FTNW with diameter about 30 nm. The quantitative analysis of the fine structure of intensity distribution combining with kinematic electron diffraction simulation confirms that for such a Ag FTNW, the intrinsic 7.35° angular deficiency results in an inhomogeneous strain field within each single crystalline segment consistent with the disclination model of stress-relief. Moreover, the five crystalline segments are found to be strained differently. Modeling analysis in combination with system energy calculation further indicates that the elastic strain energy within some crystalline segments, could be partially relieved by the creation of stacking fault layers near the twin boundaries. Our study demonstrates that 3D electron diffraction mapping is a powerful tool for the cross-sectional strain analysis of complex 1D nanostructures.

Semiconductor Quantum Electron Wave Transport, Diffraction, and Interference: Analysis, Device, and Measurement.

NASA Astrophysics Data System (ADS)

Henderson, Gregory Newell

Semiconductor device dimensions are rapidly approaching a fundamental limit where drift-diffusion equations and the depletion approximation are no longer valid. In this regime, quantum effects can dominate device response. To increase further device density and speed, new devices must be designed that use these phenomena to positive advantage. In addition, quantum effects provide opportunities for a new class of devices which can perform functions previously unattainable with "conventional" semiconductor devices. This thesis has described research in the analysis of electron wave effects in semiconductors and the development of methods for the design, fabrication, and characterization of quantum devices based on these effects. First, an exact set of quantitative analogies are presented which allow the use of well understood optical design and analysis tools for the development of electron wave semiconductor devices. Motivated by these analogies, methods are presented for modeling electron wave grating diffraction using both an exact rigorous coupled-wave analysis and approximate analyses which are useful for grating design. Example electron wave grating switch and multiplexer designs are presented. In analogy to thin-film optics, the design and analysis of electron wave Fabry-Perot interference filters are also discussed. An innovative technique has been developed for testing these (and other) electron wave structures using Ballistic Electron Emission Microscopy (BEEM). This technique uses a liquid-helium temperature scanning tunneling microscope (STM) to perform spectroscopy of the electron transmittance as a function of electron energy. Experimental results show that BEEM can resolve even weak quantum effects, such as the reflectivity of a single interface between materials. Finally, methods are discussed for incorporating asymmetric electron wave Fabry-Perot filters into optoelectronic devices. Theoretical and experimental results show that such structures could be the basis for a new type of electrically pumped mid - to far-infrared semiconductor laser.

Crystallization and preliminary X-ray diffraction analysis of West Nile virus

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

Kaufmann, Barbel; Plevka, Pavel; Kuhn, Richard J.

2010-05-25

West Nile virus, a human pathogen, is closely related to other medically important flaviviruses of global impact such as dengue virus. The infectious virus was purified from cell culture using polyethylene glycol (PEG) precipitation and density-gradient centrifugation. Thin amorphously shaped crystals of the lipid-enveloped virus were grown in quartz capillaries equilibrated by vapor diffusion. Crystal diffraction extended at best to a resolution of about 25 {angstrom} using synchrotron radiation. A preliminary analysis of the diffraction images indicated that the crystals had unit-cell parameters a {approx_equal} b {approx_equal} 480 {angstrom}, {gamma} = 120{sup o}, suggesting a tight hexagonal packing of onemore » virus particle per unit cell.« less

Crystallization and preliminary X-ray diffraction analysis of a novel sphingomyelinase D from Loxosceles gaucho venom.

PubMed

Ullah, Anwar; Magalhães, Geraldo Santana; Masood, Rehana; Mariutti, Ricardo Barros; Coronado, Monika Aparecida; Murakami, Mário Tyago; Barbaro, Katia Cristina; Arni, Raghuvir Krishnaswamy

2014-10-01

Brown spider envenomation results in dermonecrosis, intravascular coagulation, haemolysis and renal failure, mainly owing to the action of sphingomyelinases D (SMases D), which catalyze the hydrolysis of sphingomyelin to produce ceramide 1-phosphate and choline or the hydrolysis of lysophosphatidylcholine to produce lysophosphatidic acid. Here, the heterologous expression, purification, crystallization and preliminary X-ray diffraction analysis of LgRec1, a novel SMase D from Loxosceles gaucho venom, are reported. The crystals belonged to space group P21212, with unit-cell parameters a = 52.98, b = 62.27, c = 84.84 Å and diffracted to a maximum resolution of 2.6 Å.

Crystallization and preliminary X-ray diffraction analysis of a novel sphingomyelinase D from Loxosceles gaucho venom

PubMed Central

Ullah, Anwar; Magalhães, Geraldo Santana; Masood, Rehana; Mariutti, Ricardo Barros; Coronado, Monika Aparecida; Murakami, Mário Tyago; Barbaro, Katia Cristina; Arni, Raghuvir Krishnaswamy

2014-01-01

Brown spider envenomation results in dermonecrosis, intravascular coagulation, haemolysis and renal failure, mainly owing to the action of sphingomyelinases D (SMases D), which catalyze the hydrolysis of sphingomyelin to produce ceramide 1-phosphate and choline or the hydrolysis of lysophosphatidylcholine to produce lysophosphatidic acid. Here, the heterologous expression, purification, crystallization and preliminary X-ray diffraction analysis of LgRec1, a novel SMase D from Loxosceles gaucho venom, are reported. The crystals belonged to space group P21212, with unit-cell parameters a = 52.98, b = 62.27, c = 84.84 Å and diffracted to a maximum resolution of 2.6 Å. PMID:25286953

Studies on X-ray diffraction microscopy

NASA Astrophysics Data System (ADS)

Miao, Huijie

This dissertation includes three main parts: studies on coherence requirements for the diffraction microscopy experiments, ice formation on frozen-hydrated sample during data collection, and centering of the diffraction data sets. These three subjects are all in support of our groups overall goal of high resolution 3D imaging of frozen hydrated eukaryotic cells via x-ray diffraction microscopy. X-ray diffraction microscopy requires coherent illumination. However, the actual degree of coherence at some beamlines has never been tested. In research on coherence, our first aim is to determine the transverse coherence width at the sample plane at BL 9.0.1 at the Advanced Light Source in Lawrence Berkeley National Laboratory. An analytical calculation of the coherence at the sample plane is presented. Experimental diffraction patterns of pinhole-pair samples were also taken at the beamline to determine the coherence. Due to the irregular shape of the pinholes and other optics complexity, it was very difficult to fit the data with known theoretical equations as it was traditionally done with 1D data. However, we found out that the auto-correlation function shows clearly three spots. Theoretical calculation have been carried out to show that the degree of coherence can be obtained from the intensities of the three spots. These results are compared with the results from the analytical calculation. We then perform a simulation, showing the required transverse coherence width for reconstructing samples with a given size. Ice accumulation has been a major problem in X-ray diffraction microscopy with frozen hydrated samples. Since the ice structure is different from point to point, we cannot subtract the scattering from ice, nor assume a completely "empty" region outside the finite support constraint area as required for reconstruction. Ice forms during the sample preparation and transfer. However, from the tests we did in September 2007, we found that the ice layer thickens significantly during the data collecting process. One of the tests we did was putting a dry room-temperature grid into the beam, cooling it down to liquid nitrogen temperature, and then collecting the diffraction pattern of it over time. This test showed that, after the cold grid remained in the chamber for a while, a ring could be observed in the diffraction pattern. The time necessary for this ring to be visible is highly dependent on the pressure and vacuum history of the chamber. We will discuss how the chamber pressure influences the ice accumulation rate, how an anti-contamination device can help to reduce the rate, and how this ring forms. The last part of the research is based on simulations and a real data set collected on beamline 9.0.1 at the ALS in Berkeley. In X-ray diffraction microscopy, one of the major challenges when processing the data is to accurately determine the true center of the recorded data; that is, the zero spatial frequency position. Simulations of reconstructing shifted data show that if the center of a 2D diffraction pattern is shifted by more than 3 pixels from its true center, the positivity constraint to the phase, which otherwise might be applied to improve the convergence of the reconstruction algorithm, cannot be imposed. Moreover, the phase unwrapping problem may appear during the reconstruction. These issues undermine the quality of the reconstruction of 2D data. Furthermore, the individual shift in each 2D pattern will lead to errors when assembling a 3D diffraction data cube, making the 3D reconstruction very difficult. We developed a method which uses power spectra of the partial diffraction pattern to pre-align the data. A reconstruction without severe phase unwrapping can then be obtained from the pre-aligned data. Next, the precise zero spatial frequency position can be found by examining the linear ramp present in the reconstructed phase. This method was applied to a freeze-dried yeast data set to show that this approach is effective with experimental data.

[Integration design and diffraction characteristics analysis of prism-grating-prism].

PubMed

He, Tian-Bo; Bayanheshig; Li, Wen-Hao; Kong, Peng; Tang, Yu-Guo

2014-01-01

Prism-grating-prism (PGP) module is the important dispersing component in the hyper spectral imager. In order to effectively predict the distribution of diffraction efficiency of the whole PGP component and its diffraction characteristics before fabrication, a method of the PGP integration design is proposed. From the point of view of the volume phase holographic grating (VPHG) design, combined with the restrictive correlation between the various parameters of prisms and grating, we compiled the analysis software for calculating the whole PGP's diffraction efficiency. Furthermore, the effects of the structure parameters of prisms and grating on the PGP's diffraction characteristics were researched in detail. In particular we discussed the Bragg wavelength shift behaviour of the grating and a broadband PGP spectral component with high diffraction efficiency was designed for the imaging spectrometers. The result of simulation indicated that the spectral bandwidth of the PGP becomes narrower with the dispersion coefficient of prism 1 material decreasing; Bragg wavelength shift characteristics broaden the bandwidth of VPHG both spectrally and angularly, higher angular selectivity is desirable for selection requirements of the prism 1 material, and it can be easily tuned to achieve spectral bandwidth suitable for imaging PGP spectrograph; the vertex angle of prism 1, the film thickness and relative permittivity modulation of the grating have a significant impact on the distribution of PGP's diffraction efficiency, so precision control is necessary when fabrication. The diffraction efficiency of the whole PGP component designed by this method is no less than 50% in the wavelength range from 400 to 1000 nm, the specific design parameters have been given in this paper that have a certain reference value for PGP fabrication.

Additional studies on mixed uranyl oxide-hydroxide hydrate alteration products of uraninite from the palermo and ruggles granitic pegmatites, grafton county, New Hampshire

USGS Publications Warehouse

Foord, E.E.; Korzeb, S.L.; Lichte, F.E.; Fitzpatrick, J.J.

1997-01-01

Additional studies on an incompletely characterized secondary uranium "mineral" from the Ruggles and Palermo granitic pegmatites, New Hampshire, referred to as mineral "A" by Frondel (1956), reveal a mixture of schoepite-group minerals and related uranyl oxide-hydroxide hydrated compounds. A composite chemical analysis yielded (in wt.%): PbO 4.85 (EMP), UO3 83.5 (EMP), BaO 0.675 (av. of EMP and ICP), CaO 0.167 (av. of EMP and ICP), K2O 2.455 (av. of EMP and ICP), SrO 0.21 (ICP), ThO2 0.85 (ICP), H2O 6.9, ??99.61. Powder-diffraction X-ray studies indicate a close resemblance in patterns between mineral "A" and several uranyl oxide-hydroxide hydrated minerals, including the schoepite family of minerals and UO2(OH)2. The powder-diffraction data for mineral "A" are most similar to those for synthetic UO2.86??1.5H2O and UO2(OH)2, but other phases are likely present as well. TGA analysis of both mineral "A" and metaschoepite show similar weight-loss and first derivative curves. The dominant losses are at 100??C, with secondary events at 400?? and 600??C. IR spectra show the presence of (OH) and H2O. Uraninite from both pegmatites, analyzed by LAM-ICP-MS, shows the presence of Th, Pb, K and Ca.

Synthesis of gold nanoparticles using silk fibroin and their characterization

NASA Astrophysics Data System (ADS)

Gowda, Mahadeva; Harisha, K. S.; Ranjana, T.; Harish, K. V.; Narayana, B.; Byrappa, K.; Sangappa, Y.

2018-05-01

The synthesis of metal nanoparticales by environmentally friendly processes is an important aspect of nanotechnology today. One such approach that shows immense potential is based on the in situ synthesis of gold nanoparticles (AuNPs) using naturally available materials such as aqueous silk fibroin (SF) obtained from Bombyx mori silk. The UV-visible absorption study revealed the formation of AuNPs by showing characteristic surface plasmon resonance (SPR) band at 525 nm. The X-ray diffraction (XRD) analysis study suggests the synthesized gold nanoparticles are FCC crystal structure. The transmission electron microscopy (TEM) images showed that the formed AuNPs are spherical in shape with smooth edges.

Syntheses, structural characterization, and DPPH radical scavenging activity of cocrystals of caffeine with 1- and 2-naphthoxyacetic acids

NASA Astrophysics Data System (ADS)

Suresh Kumar, G. S.; Seethalakshmi, P. G.; Sumathi, D.; Bhuvanesh, N.; Kumaresan, S.

2013-03-01

Caffeine:1-naphthoxyacetic acid [(caf)(1-naa)] and caffeine:2-naphthoxyacetic acid [(caf)(2-naa)] cocrystals have been synthesized and single crystals were grown by slow evaporation technique. The structures of the grown crystals were elucidated using single crystal X-ray diffraction analysis. Both the cocrystals belong to the monoclinic crystallographic system with space group P21/c, Z = 4, and α = γ = 90°, whereas β = 111.4244(18)° for [(caf)(1-naa)] and β = 109.281(6)° for [(caf)(2-naa)]. The crystal packing is predominantly stabilized by hydrogen bonding and π-π stacking interactions. The presence of unionized -COOH functional group in both the cocrystals was identified by FTIR spectral analysis. Thermal behavior and stability of both the cocrystals were studied by TGA/DTA analyses. Solvent-free formation of these cocrystals was confirmed by powder X-ray diffraction analyses. The theoretical energy of cocrystals showed that the formers have higher energy than cocrystals 1 and 2. DPPH radical scavenging activity of cocrystals 1 and 2 is slightly greater than the formers.

In situ hydrothermal syntheses, structures and photoluminescent properties of four novel metal-organic frameworks constructed by lanthanide (Ln=Ce(III), Pr(III), Eu(III)) and Cu(I) metals with flexible dicarboxylate acids and piperazine-based ligands

NASA Astrophysics Data System (ADS)

Ay, Burak; Karaca, Serkan; Yildiz, Emel; Lopez, Valerie; Nanao, Max H.; Zubieta, Jon

2016-01-01

Four novel metal-organic frameworks,[Cu2Cl2(pyrz)]n (1) and (H2pip)n[Ln2(pydc)4(H2O)2]n (Ln=Ce (2), Pr (3) and Eu (4), H2pzdc=2,3-pyrazinedicarboxylic acid, pyrz=pyrazine, H2pydc=2,6-pyridinedicarboxylic acid, H2pip=piperazine) have been synthesized under hydrothermal conditions and characterized by the elemental analysis, ICP, Far IR (FIR), FT-IR spectra, TGA, single crystal X-ray diffraction analysis and powder X-ray diffraction (PXRD). Compound 1 is two-dimensional containing Cl-Cu-Cl sites, while the lanthanide complexes contain one-dimensional infinite Ln-O-Ln chains. All the complexes show high thermal stability. The complexes 1-3 exhibit luminescence emission bands at 584, 598 and 614 nm at room temperature when excited at 300 nm. Complex 4 exhibits bright red solid-state phosphorescence upon exposure to UV radiation at room temperature.

Crystal structure, Raman scattering and magnetic properties of CuCr2-xZrxSe4 and CuCr2-xSnxSe4 selenospinels

NASA Astrophysics Data System (ADS)

Pinto, C.; Galdámez, A.; Barahona, P.; Moris, S.; Peña, O.

2018-06-01

Selenospinels, CuCr2-xMxSe4 (M = Zr and Sn), were synthesized via conventional solid-state reactions. The crystal structure of CuCr1.5Sn0.5Se4, CuCr1.7Sn0.3Se4, CuCr1.5Zr0.5Se4, and CuCr1.8Zr0.2Se4 were determined using single-crystal X-ray diffraction. All the phases crystallized in a cubic spinel-type structure. The chemical compositions of the single-crystals were examined using energy-dispersive X-ray analysis (EDS). Powder X-ray diffraction patterns of CuCr1.3Sn0.7Se4 and CuCr1.7Sn0.3Se4 were consistent with phases belonging to the Fd 3 bar m Space group. An analysis of the vibrational properties on the single-crystals was performed using Raman scattering measurements. The magnetic properties showed a spin glass behavior with increasing Sn content and ferromagnetic order for CuCr1.7Sn0.3Se4.

Nanoscale building blocks in a novel lithium arsenotungsten bronze: Synthesis and characterization

DOE PAGES

Zhao, Pei; Mangir Murshed, M.; Huq, Ashfia; ...

2015-02-19

Here we report on a novel compound Li 3AsW 7O 25 obtained by solid-state reaction and characterized by diffraction and spectroscopic methods. The bronze-type compound crystallizes in the orthorhombic space group Pbca with a=724.38(3) pm, b=1008.15(4) pm, c=4906.16(17) pm and Z=8. The structure is built up by chains of WO 6 octahedra interconnected by AsO 4 tetrahedra and WO 6 octahedra forming a polyhedral arrangement as seen in intergrowth tungsten bronzes. The X-ray single crystal structure refinement allows solving the complex arsenotungstate framework. The powder neutron diffraction data analysis locates the lithium atoms. Thermal analysis showed that Li 3AsW 7Omore » 25 is stable up to its melting at 1135(3) K followed by a decomposition at 1182(5) K. Finally, the Kubelka-Munk treatment of the UV-vis spectrum revealed a wide band gap in the range of 2.84-3.40 eV depending on the presumed electron transition type.« less

Opto-mechanical design and development of a 460mm diffractive transmissive telescope

NASA Astrophysics Data System (ADS)

Qi, Bo; Wang, Lihua; Cui, Zhangang; Bian, Jiang; Xiang, Sihua; Ma, Haotong; Fan, Bin

2018-01-01

Using lightweight, replicated diffractive optics, we can construct extremely large aperture telescopes in space.The transmissive primary significantly reduces the sensitivities to out of plane motion as compared to reflective systems while reducing the manufacturing time and costs. This paper focuses on the design, fabrication and ground demonstration of a 460mm diffractive transmissive telescope the primary F/# is 6, optical field of view is 0.2° imagine bandwidth is 486nm 656nm.The design method of diffractive optical system was verified, the ability to capture a high-quality image using diffractive telescope collection optics was tested.The results show that the limit resolution is 94lp/mm, the diffractive system has a good imagine performance with broad bandwidths. This technology is particularly promising as a means to achieve extremely large optical primaries from compact, lightweight packages.

ZnS, CdS and HgS nanoparticles via alkyl-phenyl dithiocarbamate complexes as single source precursors.

PubMed

Onwudiwe, Damian C; Ajibade, Peter A

2011-01-01

The synthesis of II-VI semiconductor nanoparticles obtained by the thermolysis of certain group 12 metal complexes as precursors is reported. Thermogravimetric analysis of the single source precursors showed sharp decomposition leading to their respective metal sulfides. The structural and optical properties of the prepared nanoparticles were characterized by means of X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM) UV-Vis and photoluminescence spectroscopy. The X-ray diffraction pattern showed that the prepared ZnS nanoparticles have a cubic sphalerite structure; the CdS indicates a hexagonal phase and the HgS show the presence of metacinnabar phase. The TEM image demonstrates that the ZnS nanoparticles are dot-shaped, the CdS and the HgS clearly showed a rice and spherical morphology respectively. The UV-Vis spectra exhibited a blue-shift with respect to that of the bulk samples which is attributed to the quantum size effect. The band gap of the samples have been calculated from absorption spectra and werefound to be about 4.33 eV (286 nm), 2.91 eV (426 nm) and 4.27 eV (290 nm) for the ZnS, CdS and HgS samples respectively.

ZnS, CdS and HgS Nanoparticles via Alkyl-Phenyl Dithiocarbamate Complexes as Single Source Precursors

PubMed Central

Onwudiwe, Damian C.; Ajibade, Peter A.

2011-01-01

The synthesis of II-VI semiconductor nanoparticles obtained by the thermolysis of certain group 12 metal complexes as precursors is reported. Thermogravimetric analysis of the single source precursors showed sharp decomposition leading to their respective metal sulfides. The structural and optical properties of the prepared nanoparticles were characterized by means of X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM) UV-Vis and photoluminescence spectroscopy. The X-ray diffraction pattern showed that the prepared ZnS nanoparticles have a cubic sphalerite structure; the CdS indicates a hexagonal phase and the HgS show the presence of metacinnabar phase. The TEM image demonstrates that the ZnS nanoparticles are dot-shaped, the CdS and the HgS clearly showed a rice and spherical morphology respectively. The UV-Vis spectra exhibited a blue-shift with respect to that of the bulk samples which is attributed to the quantum size effect. The band gap of the samples have been calculated from absorption spectra and werefound to be about 4.33 eV (286 nm), 2.91 eV (426 nm) and 4.27 eV (290 nm) for the ZnS, CdS and HgS samples respectively. PMID:22016607

Density of bunched threading dislocations in epitaxial GaN layers as determined using X-ray diffraction

NASA Astrophysics Data System (ADS)

Barchuk, M.; Holý, V.; Rafaja, D.

2018-04-01

X-ray diffraction is one of the most popular experimental methods employed for determination of dislocation densities, as it can recognize both the strain fields and the local lattice rotations produced by dislocations. The main challenge of the quantitative analysis of the dislocation density is the formulation of a suitable microstructure model, which describes the dislocation arrangement and the effect of the interactions between the strain fields from neighboring dislocations reliably in order to be able to determine the dislocation densities precisely. The aim of this study is to prove the capability of X-ray diffraction and two computational methods, which are frequently used for quantification of the threading dislocation densities from X-ray diffraction measurements, in the special case of partially bunched threading dislocations. The first method is based on the analysis of the dislocation-controlled crystal mosaicity, and the other one on the analysis of diffuse X-ray scattering from threading dislocations. The complementarity of both methods is discussed. Furthermore, it is shown how the complementarity of these methods can be used to improve the results of the quantitative analysis of bunched and thus inhomogeneously distributed threading dislocations and to get a better insight into the dislocation arrangement.

Proton irradiation studies on Al and Al5083 alloy

NASA Astrophysics Data System (ADS)

Bhattacharyya, P.; Gayathri, N.; Bhattacharya, M.; Gupta, A. Dutta; Sarkar, Apu; Dhar, S.; Mitra, M. K.; Mukherjee, P.

2017-10-01

The change in the microstructural parameters and microhardness values in 6.5 MeV proton irradiated pure Al and Al5083 alloy samples have been evaluated using different model based techniques of X-ray diffraction Line Profile Analysis (XRD) and microindendation techniques. The detailed line profile analysis of the XRD data showed that the domain size increases and saturates with irradiation dose both in the case of Al and Al5083 alloy. The corresponding microstrain values did not show any change with irradiation dose in the case of the pure Al but showed an increase at higher irradiation doses in the case of Al5083 alloy. The microindendation results showed that unirradiated Al5083 alloy has higher hardness value compared to that of unirradiated pure Al. The hardness increased marginally with irradiation dose in the case of Al5083, whereas for pure Al, there was no significant change with dose.

Self-buckled effect of cubic Cu3N film: Surface stoichiometry

NASA Astrophysics Data System (ADS)

Mukhopadhyay, Arun Kumar; Roy, Avishek; Das, Sadhan Chandra; Wulff, Harm; Hippler, Rainer; Majumdar, Abhijit

2018-05-01

We report the surface stoichiometry of cubic Cu3N films as function of nitrogen concentration (N/Cu). The film is deposited at 1Pa showing self-buckled (surface peels off) effect as it is exposed to ambient air at atmospheric pressure whereas at 5 Pa, the film shows no such effect. The spectroscopic (X-ray photoelectron spectroscopy (XPS)) analysis suggests that the presence of nitride layer is not the prime cause but the surface oxidation playing a major role for the self-buckling effect. Grazing incidence X-ray diffraction (GIXRD) confirms the formation of a crystalline Cu3N phase of the film. Atomic force microscopic (AFM) study reveals that the 1Pa film shows a lower roughness as compared to 5 Pa films and furthermore, Fast Fourier Transform (FFT) analysis shows a fourfold symmetric structure (both modes of pattern-orientation) in both the deposited films.

Crystallization of multiple forms of bovine seminal ribonuclease in the liganded and unliganded state

NASA Astrophysics Data System (ADS)

Sica, F.; Adinolfi, S.; Berisio, R.; De Lorenzo, C.; Mazzarella, L.; Piccoli, R.; Vitagliano, L.; Zagari, A.

1999-01-01

Bovine seminal ribonuclease (BS-RNase) is an intriguing homodimeric enzyme which exists as two conformational isomers, characterized by distinct catalytic and biological properties, referred to as M×M and M=M. Reduction of inter-chain disulfide bridges produces a stable monomeric derivative (M) which is still active. This paper reports the screening and optimization of crystallization conditions for growing single diffraction-quality crystals for the various BS-RNase forms. The crystallization trials were performed using both the vapor diffusion and microbatch methods. The M×M dimer was crystallized in the free form from polyethylene glycol (PEG) 4000 at pH 8.5 and as a complex with the substrate analog uridylyl(2'- 5')guanosine (UpG) from an unbuffered ammonium sulfate (AS) solution. These two crystal types diffract X-rays to 2.5 and 1.9 Å resolution, respectively. Two different crystal types were obtained both for the M=M dimer and for the monomeric derivative. (M=M)a crystals, grown from PEG 4000 (8% w/v) at pH 5.6, diffract X-rays to 4.0 Å. At higher PEG concentration (15% w/v) a different crystal type was obtained, (M=M)b, which showed a better diffraction limit (2.5 Å). For the monomer, type (M)a and (M)b crystals, diffracting X-rays to 2.5 Å resolution, were obtained from AS at pH 6.5 and from PEG 4000 at pH 8.5, respectively. A comparison with previously crystallized forms of the dimer M×M and its complexes with uridylyl(2'-5')adenosine and 2'-deoxycytidylyl(3'-5')-2'-deoxyadenosine is also presented. The three-dimensional structure analysis of (M×M)·UpG and (M=M)b is in progress.

A comprehensive simulation model of the performance of photochromic films in absorbance-modulation-optical-lithography

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

Majumder, Apratim; Helms, Phillip L.; Menon, Rajesh, E-mail: rmenon@eng.utah.edu

2016-03-15

Optical lithography is the most prevalent method of fabricating micro-and nano-scale structures in the semiconductor industry due to the fact that patterning using photons is fast, accurate and provides high throughput. However, the resolution of this technique is inherently limited by the physical phenomenon of diffraction. Absorbance-Modulation-Optical Lithography (AMOL), a recently developed technique has been successfully demonstrated to be able to circumvent this diffraction limit. AMOL employs a dual-wavelength exposure system in conjunction with spectrally selective reversible photo-transitions in thin films of photochromic molecules to achieve patterning of features with sizes beyond the far-field diffraction limit. We have developed amore » finite-element-method based full-electromagnetic-wave solution model that simulates the photo-chemical processes that occur within the thin film of the photochromic molecules under illumination by the exposure and confining wavelengths in AMOL. This model allows us to understand how the material characteristics influence the confinement to sub-diffraction dimensions, of the transmitted point spread function (PSF) of the exposure wavelength inside the recording medium. The model reported here provides the most comprehensive analysis of the AMOL process to-date, and the results show that the most important factors that govern the process, are the polarization of the two beams, the ratio of the intensities of the two wavelengths, the relative absorption coefficients and the concentration of the photochromic species, the thickness of the photochromic layer and the quantum yields of the photoreactions at the two wavelengths. The aim of this work is to elucidate the requirements of AMOL in successfully circumventing the far-field diffraction limit.« less

First X-Ray Diffraction Results from Mars Science Laboratory: Mineralogy of Rocknest Aeolian Bedform at Gale Crater

NASA Technical Reports Server (NTRS)

Bish, D. L.; Blake, D. F.; Vaniman, D. T.; Chipera, S. J.; Sarrazin, P.; Morris, R. V.; Ming, D. W.; Treiman, A. H.; Downs, R. T.; Morrison, S. M.;

Phase study of titanium dioxide nanoparticle prepared via sol-gel process

NASA Astrophysics Data System (ADS)

Oladeji Araoyinbo, Alaba; Bakri Abdullah, Mohd Mustafa Al; Salleh, Mohd Arif Anuar Mohd; Aziz, Nurul Nadia Abdul; Iskandar Azmi, Azwan

2018-03-01

In this study, titanium dioxide nanoparticles have been prepared via sol-gel process using titanium tetraisopropoxide as a precursor with hydrochloric acid as a catalyst, and ethanol with deionized water as solvents. The value of pH used is set to 3, 7 and 8. The sols obtained were dried at 100 °C for 1 hr and calcined at 350, 550, and 750 °C for 3 hrs to observe the phase transformation of titanium dioxide nanoparticle. The samples were characterized by x-ray diffraction and field emission scanning electron microscope. The morphology analysis is obtained from field emission scanning electron microscope. The phase transformation was investigated by x-ray diffraction. It was found that the pH of the solution affect the agglomeration of titanium dioxide particle. The x-ray diffraction pattern of titanium dioxide shows the anatase phase most abundant at temperature of 350 °C. At temperature of 550 °C the anatase and rutile phase were present. At temperature of 750 °C the rutile phase was the most abundant for pH 3, 7 and 8. It was confirmed that at higher temperature the rutile phase which is the stable phase are mostly present.

Crystallization and X-ray diffraction analysis of an 'all-locked' nucleic acid duplex derived from a tRNA(Ser) microhelix.

PubMed

Behling, Katja; Eichert, André; Fürste, Jens P; Betzel, Christian; Erdmann, Volker A; Förster, Charlotte

2009-08-01

Modified nucleic acids are of great interest with respect to their nuclease resistance and enhanced thermostability. In therapeutical and diagnostic applications, such molecules can substitute for labile natural nucleic acids that are targeted against particular diseases or applied in gene therapy. The so-called 'locked nucleic acids' contain modified sugar moieties such as 2'-O,4'-C-methylene-bridged beta-D-ribofuranose and are known to be very stable nucleic acid derivatives. The structure of locked nucleic acids in single or multiple LNA-substituted natural nucleic acids and in LNA-DNA or LNA-RNA heteroduplexes has been well investigated, but the X-ray structure of an ;all-locked' nucleic acid double helix has not been described to date. Here, the crystallization and X-ray diffraction data analysis of an 'all-locked' nucleic acid helix, which was designed as an LNA originating from a tRNA(Ser) microhelix RNA structure, is presented. The crystals belonged to space group C2, with unit-cell parameters a = 77.91, b = 40.74, c = 30.06 A, beta = 91.02 degrees . A high-resolution and a low-resolution data set were recorded, with the high-resolution data showing diffraction to 1.9 A resolution. The crystals contained two double helices per asymmetric unit, with a Matthews coefficient of 2.48 A(3) Da(-1) and a solvent content of 66.49% for the merged data.

Enhanced cellulose orientation analysis in complex model plant tissues.

PubMed

Rüggeberg, Markus; Saxe, Friederike; Metzger, Till H; Sundberg, Björn; Fratzl, Peter; Burgert, Ingo

2013-09-01

The orientation distribution of cellulose microfibrils in the plant cell wall is a key parameter for understanding anisotropic plant growth and mechanical behavior. However, precisely visualizing cellulose orientation in the plant cell wall has ever been a challenge due to the small size of the cellulose microfibrils and the complex network of polymers in the plant cell wall. X-ray diffraction is one of the most frequently used methods for analyzing cellulose orientation in single cells and plant tissues, but the interpretation of the diffraction images is complex. Traditionally, circular or square cells and Gaussian orientation of the cellulose microfibrils have been assumed to elucidate cellulose orientation from the diffraction images. However, the complex tissue structures of common model plant systems such as Arabidopsis or aspen (Populus) require a more sophisticated approach. We present an evaluation procedure which takes into account the precise cell geometry and is able to deal with complex microfibril orientation distributions. The evaluation procedure reveals the entire orientation distribution of the cellulose microfibrils, reflecting different orientations within the multi-layered cell wall. By analyzing aspen wood and Arabidopsis stems we demonstrate the versatility of this method and show that simplifying assumptions on geometry and orientation distributions can lead to errors in the calculated microfibril orientation pattern. The simulation routine is intended to be used as a valuable tool for nanostructural analysis of plant cell walls and is freely available from the authors on request. Copyright © 2013 Elsevier Inc. All rights reserved.

Capture and X-ray diffraction studies of protein microcrystals in a microfluidic trap array

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

Lyubimov, Artem Y.; Stanford University, Stanford, CA 94305; Stanford University, Stanford, CA 94305

A microfluidic platform has been developed for the capture and X-ray analysis of protein microcrystals, affording a means to improve the efficiency of XFEL and synchrotron experiments. X-ray free-electron lasers (XFELs) promise to enable the collection of interpretable diffraction data from samples that are refractory to data collection at synchrotron sources. At present, however, more efficient sample-delivery methods that minimize the consumption of microcrystalline material are needed to allow the application of XFEL sources to a wide range of challenging structural targets of biological importance. Here, a microfluidic chip is presented in which microcrystals can be captured at fixed, addressablemore » points in a trap array from a small volume (<10 µl) of a pre-existing slurry grown off-chip. The device can be mounted on a standard goniostat for conducting diffraction experiments at room temperature without the need for flash-cooling. Proof-of-principle tests with a model system (hen egg-white lysozyme) demonstrated the high efficiency of the microfluidic approach for crystal harvesting, permitting the collection of sufficient data from only 265 single-crystal still images to permit determination and refinement of the structure of the protein. This work shows that microfluidic capture devices can be readily used to facilitate data collection from protein microcrystals grown in traditional laboratory formats, enabling analysis when cryopreservation is problematic or when only small numbers of crystals are available. Such microfluidic capture devices may also be useful for data collection at synchrotron sources.« less

Talbot effect of the defective grating in deep Fresnel region

NASA Astrophysics Data System (ADS)

Teng, Shuyun; Wang, Junhong; Zhang, Wei; Cui, Yuwei

2015-02-01

Talbot effect of the grating with different defect is studied theoretically and experimentally in this paper. The defects of grating include the loss of the diffraction unit, the dislocation of the diffraction unit and the modulation of the unit separation. The exact diffraction distributions of three kinds of defective gratings are obtained according to the finite-difference time-domain (FDTD) method. The calculation results show the image of the missing or dislocating unit appears at the Talbot distance (as mentioned in K. Patorski Prog. Opt., 27, 1989, pp.1-108). This is the so-called self-repair ability of grating imaging. In addition, some more phenomena are discovered. The loss or the dislocation of diffraction unit causes the diffraction distortion within a certain radial angle. The regular modulation of unit separation changes the original diffraction, but the new periodicity of the diffraction distribution rebuilds. The self-imaging of grating with smaller random modulation still keeps the partial self-repair ability, and yet this characteristic depends on the modulation degree of defective grating. These diffraction phenomena of the defective gratings are explained by use of the diffraction theory of grating. The practical experiment is also performed and the experimental results confirm the theoretic predictions.

Study of thermal stability of spontaneously grown superlattice structures by metalorganic vapor phase epitaxy in AlxGa1-xAs/GaAs heterostructure

NASA Astrophysics Data System (ADS)

Pradhan, A.; Maitra, T.; Mukherjee, S.; Mukherjee, S.; Satpati, B.; Nayak, A.; Bhunia, S.

2018-04-01

Spontaneous superlattice ordering in a length scale larger than an atomic layer has been observed in AlxGa1-xAs layers grown on (100) GaAs substrates by metalorganic vapor phase epitaxy. Transmission electron microscopic image clearly revealed superlattice structures and the selected area electron diffraction showed closely spaced superlattice spots around the main diffraction pattern. High resolution x-ray diffraction showed distinct and sharp superlattice peaks symmetrically positioned around the central (004) Bragg peak and the similar measurement for (002) planes, which is quasi-forbidden for Bragg reflections showed only superlattice peaks. Thermal annealing studies showed the superlattice structure was stable up to 800 °C and disappeared after annealing at 900 °C retaining the crystallinity of the epilayer. Study of inter-diffusivitiesin such superlattice structures has been carried out using high temperaturex-ray diffraction results. Here we present (004) x-ray θ-2θ scans of the AlGaAs/GaAs (100) sample with annealing time for different temperatures. Conclusions regarding interdiffusion in such superlattice structures are drawn from high temperature X-ray measurements.

High temperature oxidation behavior of austenitic stainless steel AISI 304 in steam of nanofluids contain nanoparticle ZrO2

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

Prajitno, Djoko Hadi, E-mail: djokohp@batan.go.id; Syarif, Dani Gustaman, E-mail: djokohp@batan.go.id

2014-03-24

The objective of this study is to evaluate high temperature oxidation behavior of austenitic stainless steel SS 304 in steam of nanofluids contain nanoparticle ZrO{sub 2}. The oxidation was performed at high temperatures ranging from 600 to 800°C. The oxidation time was 60 minutes. After oxidation the surface of the samples was analyzed by different methods including, optical microscope, scanning electron microscope (SEM) and X-ray diffraction (XRD). X-ray diffraction examination show that the oxide scale formed during oxidation of stainless steel AISI 304 alloys is dominated by iron oxide, Fe{sub 2}O{sub 3}. Minor element such as Cr{sub 2}O{sub 3} ismore » also appeared in the diffraction pattern. Characterization by optical microscope showed that cross section microstructure of stainless steel changed after oxidized with the oxide scale on the surface stainless steels. SEM and x-ray diffraction examination show that the oxide of ZrO{sub 2} appeared on the surface of stainless steel. Kinetic rate of oxidation of austenite stainless steel AISI 304 showed that increasing oxidation temperature and time will increase oxidation rate.« less

A measurement of electron-wall interactions using transmission diffraction from nanofabricated gratings

NASA Astrophysics Data System (ADS)

Barwick, Brett; Gronniger, Glen; Yuan, Lu; Liou, Sy-Hwang; Batelaan, Herman

2006-10-01

Electron diffraction from metal coated freestanding nanofabricated gratings is presented, with a quantitative path integral analysis of the electron-grating interactions. Electron diffraction out to the 20th order was observed indicating the high quality of our nanofabricated gratings. The electron beam is collimated to its diffraction limit with ion-milled material slits. Our path integral analysis is first tested against single slit electron diffraction, and then further expanded with the same theoretical approach to describe grating diffraction. Rotation of the grating with respect to the incident electron beam varies the effective distance between the electron and grating bars. This allows the measurement of the image charge potential between the electron and the grating bars. Image charge potentials that were about 15% of the value for that of a pure electron-metal wall interaction were found. We varied the electron energy from 50to900eV. The interaction time is of the order of typical metal image charge response times and in principle allows the investigation of image charge formation. In addition to the image charge interaction there is a dephasing process reducing the transverse coherence length of the electron wave. The dephasing process causes broadening of the diffraction peaks and is consistent with a model that ascribes the dephasing process to microscopic contact potentials. Surface structures with length scales of about 200nm observed with a scanning tunneling microscope, and dephasing interaction strength typical of contact potentials of 0.35eV support this claim. Such a dephasing model motivated the investigation of different metallic coatings, in particular Ni, Ti, Al, and different thickness Au-Pd coatings. Improved quality of diffraction patterns was found for Ni. This coating made electron diffraction possible at energies as low as 50eV. This energy was limited by our electron gun design. These results are particularly relevant for the use of these gratings as coherent beam splitters in low energy electron interferometry.

Three-dimensionally modulated anisotropic structure for diffractive optical elements created by one-step three-beam polarization holographic photoalignment

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

Kawai, Kotaro, E-mail: s135016@stn.nagaokaut.ac.jp; Sakamoto, Moritsugu; Noda, Kohei

2016-03-28

A diffractive optical element with a three-dimensional liquid crystal (LC) alignment structure for advanced control of polarized beams was fabricated by a highly efficient one-step photoalignment method. This study is of great significance because different two-dimensional continuous and complex alignment patterns can be produced on two alignment films by simultaneously irradiating an empty glass cell composed of two unaligned photocrosslinkable polymer LC films with three-beam polarized interference beam. The polarization azimuth, ellipticity, and rotation direction of the diffracted beams from the resultant LC grating widely varied depending on the two-dimensional diffracted position and the polarization states of the incident beams.more » These polarization diffraction properties are well explained by theoretical analysis based on Jones calculus.« less

Incorrect support and missing center tolerances of phasing algorithms

DOE PAGES

Huang, Xiaojing; Nelson, Johanna; Steinbrener, Jan; ...

2010-01-01

In x-ray diffraction microscopy, iterative algorithms retrieve reciprocal space phase information, and a real space image, from an object's coherent diffraction intensities through the use of a priori information such as a finite support constraint. In many experiments, the object's shape or support is not well known, and the diffraction pattern is incompletely measured. We describe here computer simulations to look at the effects of both of these possible errors when using several common reconstruction algorithms. Overly tight object supports prevent successful convergence; however, we show that this can often be recognized through pathological behavior of the phase retrieval transfermore » function. Dynamic range limitations often make it difficult to record the central speckles of the diffraction pattern. We show that this leads to increasing artifacts in the image when the number of missing central speckles exceeds about 10, and that the removal of unconstrained modes from the reconstructed image is helpful only when the number of missing central speckles is less than about 50. In conclusion, this simulation study helps in judging the reconstructability of experimentally recorded coherent diffraction patterns.« less

Spatiotemporal optical pulse transformation by a resonant diffraction grating

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

Golovastikov, N. V.; Bykov, D. A., E-mail: bykovd@gmail.com; Doskolovich, L. L., E-mail: leonid@smr.ru

The diffraction of a spatiotemporal optical pulse by a resonant diffraction grating is considered. The pulse diffraction is described in terms of the signal (the spatiotemporal incident pulse envelope) passage through a linear system. An analytic approximation in the form of a rational function of two variables corresponding to the angular and spatial frequencies has been obtained for the transfer function of the system. A hyperbolic partial differential equation describing the general form of the incident pulse envelope transformation upon diffraction by a resonant diffraction grating has been derived from the transfer function. A solution of this equation has beenmore » obtained for the case of normal incidence of a pulse with a central frequency lying near the guided-mode resonance of a diffraction structure. The presented results of numerical simulations of pulse diffraction by a resonant grating show profound changes in the pulse envelope shape that closely correspond to the proposed theoretical description. The results of the paper can be applied in creating new devices for optical pulse shape transformation, in optical information processing problems, and analog optical computations.« less

Angle-resolved diffraction grating biosensor based on porous silicon

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

Lv, Changwu; Li, Peng; Jia, Zhenhong, E-mail: jzhh@xju.edu.cn

2016-03-07

In this study, an optical biosensor based on a porous silicon composite structure was fabricated using a simple method. This structure consists of a thin, porous silicon surface diffraction grating and a one-dimensional porous silicon photonic crystal. An angle-resolved diffraction efficiency spectrum was obtained by measuring the diffraction efficiency at a range of incident angles. The angle-resolved diffraction efficiency of the 2nd and 3rd orders was studied experimentally and theoretically. The device was sensitive to the change of refractive index in the presence of a biomolecule indicated by the shift of the diffraction efficiency spectrum. The sensitivity of this sensormore » was investigated through use of an 8 base pair antifreeze protein DNA hybridization. The shifts of the angle-resolved diffraction efficiency spectrum showed a relationship with the change of the refractive index, and the detection limit of the biosensor reached 41.7 nM. This optical device is highly sensitive, inexpensive, and simple to fabricate. Using shifts in diffraction efficiency spectrum to detect biological molecules has not yet been explored, so this study establishes a foundation for future work.« less

Optical diffraction properties of multimicrogratings

DOE PAGES

Rothenbach, Christian A.; Kravchenko, Ivan I.; Gupta, Mool C.

2015-02-27

This paper shows the results of optical diffraction properties of multimicrograting structures fabricated by e-beam lithography. Multimicrograting consist of arrays of hexagonally shaped cells containing periodic one-dimensional (1D) grating lines in different orientations and arrayed to form large area patterns. We analyzed the optical diffraction properties of multimicrogratings by studying the individual effects of the several periodic elements of multimicrogratings. The observed optical diffraction pattern is shown to be the combined effect of the periodic and non-periodic elements that define the multimicrogratings and the interaction between different elements. We measured the total transverse electric (TE) diffraction efficiency of multimicrogratings andmore » found it to be 32.1%, which is closely related to the diffraction efficiency of 1D periodic grating lines of the same characteristics, measured to be 33.7%. Beam profiles of the optical diffraction patterns from multimicrogratings are captured with a CCD sensor technique. Interference fringes were observed under certain conditions formed by multimicrograting beams interfering with each other. Finally, these diffraction structures may find applications in sensing, nanometrology, and optical interconnects.« less

Evidence of yttrium silicate inclusions in YSZ-porcelain veneers.

PubMed

Stoner, Brian R; Griggs, Jason A; Neidigh, John; Piascik, Jeffrey R

2014-04-01

This report introduces the discovery of crystalline defects that can form in the porcelain veneering layer when in contact with yttria-stabilized zirconia (YSZ). The focus was on dental prostheses and understanding the defects that form in the YSZ/porcelain system; however the data reported herein may have broader implications toward the use and stability of YSZ-based ceramics in general. Specimens were cut from fully sintered YSZ plates and veneering porcelain was applied (<1 mm thick) to one surface and fired under manufacturer's recommended protocol. Scanning electron microscopy (SEM) with integrated electron dispersive X-ray (EDAX) was used for microstructural and elemental analysis. EDAX, for chemical analysis and transmission electron diffraction (TED) for structural analysis were both performed in the transmission electron microscope (TEM). Additionally, in order to spatially resolve Y-rich precipitates, micro-CT scans were conducted at varying depths within the porcelain veneer. Local EDAX (SEM) was performed in the regions of visible inclusions and showed significant increases in yttrium concentration. TEM specimens also showed apparent inclusions in the porcelain and selected area electron diffraction was performed on these regions and found the inclusions to be crystalline and identified as either yttrium-silicate (Y2 SiO5 ) or yttrium-disilicate (Y2 Si2 O7 ). Micro-CT data showed that yttrium-silicate precipitates were distributed throughout the thickness of the porcelain veneer. Future studies are needed to determine whether many of the premature failures associated with this materials system may be the result of crystalline flaws that form as a result of high temperature yttrium diffusion near the surfaces of YSZ. © 2013 Wiley Periodicals, Inc.

An Optimized Table-Top Small-Angle X-ray Scattering Set-up for the Nanoscale Structural Analysis of Soft Matter

NASA Astrophysics Data System (ADS)

Sibillano, T.; de Caro, L.; Altamura, D.; Siliqi, D.; Ramella, M.; Boccafoschi, F.; Ciasca, G.; Campi, G.; Tirinato, L.; di Fabrizio, E.; Giannini, C.

2014-11-01

The paper shows how a table top superbright microfocus laboratory X-ray source and an innovative restoring-data algorithm, used in combination, allow to analyze the super molecular structure of soft matter by means of Small Angle X-ray Scattering ex-situ experiments. The proposed theoretical approach is aimed to restore diffraction features from SAXS profiles collected from low scattering biomaterials or soft tissues, and therefore to deal with extremely noisy diffraction SAXS profiles/maps. As biological test cases we inspected: i) residues of exosomes' drops from healthy epithelial colon cell line and colorectal cancer cells; ii) collagen/human elastin artificial scaffolds developed for vascular tissue engineering applications; iii) apoferritin protein in solution. Our results show how this combination can provide morphological/structural nanoscale information to characterize new artificial biomaterials and/or to get insight into the transition between healthy and pathological tissues during the progression of a disease, or to morphologically characterize nanoscale proteins, based on SAXS data collected in a room-sized laboratory.

Crystallization and preliminary X-ray analysis of ginkbilobin-2 from Ginkgo biloba seeds: a novel antifungal protein with homology to the extracellular domain of plant cysteine-rich receptor-like kinases

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

Miyakawa, Takuya; Sawano, Yoriko; Miyazono, Ken-ichi

Purification and crystallization of ginkbilobin-2 and its selenomethionine derivative allowed the collection of complete data to 2.38 Å resolution and multiwavelength anomalous diffraction data sets, respectively. The antifungal protein ginkbilobin-2 (Gnk2) from Ginkgo biloba seeds does not show homology to other pathogenesis-related proteins, but does show homology to the extracellular domain of plant cysteine-rich receptor-like kinases. Native Gnk2 purified from ginkgo nuts and the selenomethionine derivative of recombinant Gnk2 (SeMet-rGnk2) were crystallized by the sitting-drop vapour-diffusion method using different precipitants. X-ray diffraction data were collected from Gnk2 at 2.38 Å resolution and from SeMet-rGnk2 at 2.79 Å resolution using amore » synchrotron-radiation source. The crystals of both proteins belonged to the primitive cubic space group P2{sub 1}3, with unit-cell parameters a = b = c = 143.2 Å.« less

Atomically designed precursors in optical fiber amplifiers: The thermal stability of the heterobimetallic ErAl3(OPri)12 in a solution-coated silica soot

NASA Astrophysics Data System (ADS)

Engholm, M.; Lashgari, K.; Edvardsson, S.; Westin, G.; Norin, L.

2005-06-01

The thermal stability of the bimetallic alkoxide ErAl3(OPri)12 doped in an unsintered silica (soot) has been investigated. Samples have been heated to different temperatures (up to 1500°C and analyzed by using ultraviolet-visible-near infrared absorption spectroscopy, infrared spectroscopy, scanning electron microscopy, energy dispersive spectroscopy, thermal gravimetric analysis, and powder x-ray diffraction. It is seen that the doped samples heated up to 1000°C show broad glasslike absorption spectra, indicating an amorphous structure, while the high-temperature sample shows an ordered crystallinelike structure with sharp characteristic absorption peaks. X-ray diffraction measurements indicate the formation of an ordered structure at temperatures of 1500°C, revealing a crystal phase of silica and phases of erbium and aluminosilicate. A comparison is also made with a sample doped with aqueous ErCl3 and Al(NO3)3. It is concluded that the local structure of the ErAl3 precursor is not preserved at temperatures above 1000°C. Alternative doping procedures are discussed.

Fabrication of GaN doped ZnO nanocrystallines by laser ablation.

PubMed

Gopalakrishnan, N; Shin, B C; Bhuvana, K P; Elanchezhiyan, J; Balasubramanian, T

2008-08-01

Here, we present the fabrication of pure and GaN doped ZnO nanocrystallines on Si(111) substrates by KrF excimer laser. The targets for the ablation have been prepared by conventional ceramic method. The fabricated nanocrystallines have been investigated by X-ray diffraction, photoluminescence and atomic force microscopy. The X-ray diffraction analysis shows that the crystalline size of pure ZnO is 36 nm and it is 41 nm while doped with 0.8 mol% of GaN due to best stoichiometry between Zn and O. Photoluminescence studies reveal that intense deep level emissions have been observed for pure ZnO and it has been suppressed for the GaN doped ZnO structures. The images of atomic force microscope show that the rms surface roughness is 27 nm for pure ZnO and the morphology is improved with decrease in rms roughness, 18 nm with fine crystallines while doped with 1 mol% GaN. The improved structural, optical and morphological properties of ZnO nanocrystalline due to GaN dopant have been discussed in detail.

ACCURATE MODELING OF X-RAY EXTINCTION BY INTERSTELLAR GRAINS

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

Hoffman, John; Draine, B. T., E-mail: jah5@astro.princeton.edu, E-mail: draine@astro.princeton.edu

Interstellar abundance determinations from fits to X-ray absorption edges often rely on the incorrect assumption that scattering is insignificant and can be ignored. We show instead that scattering contributes significantly to the attenuation of X-rays for realistic dust grain size distributions and substantially modifies the spectrum near absorption edges of elements present in grains. The dust attenuation modules used in major X-ray spectral fitting programs do not take this into account. We show that the consequences of neglecting scattering on the determination of interstellar elemental abundances are modest; however, scattering (along with uncertainties in the grain size distribution) must bemore » taken into account when near-edge extinction fine structure is used to infer dust mineralogy. We advertise the benefits and accuracy of anomalous diffraction theory for both X-ray halo analysis and near edge absorption studies. We present an open source Fortran suite, General Geometry Anomalous Diffraction Theory (GGADT), that calculates X-ray absorption, scattering, and differential scattering cross sections for grains of arbitrary geometry and composition.« less

Characterization of biocomposites of sheep hydroxyapatite (SHA)/shellac/sugar as bone filler material

NASA Astrophysics Data System (ADS)

Triyono, Joko; Rizha, Yushak; Triyono, Teguh

2018-04-01

The use of biomaterials in orthopedics is increasing. This led to the growth of innovations in the field of medicine, one of them is the development of biomaterials. Study of Sheep Hydroxyapatite (SHA)/shellac/sugar biocomposite characterization was to determine the phase of the material, porosity, hardness and compressive strength of them. This research was conducted to develop new types of biomaterials that can be used as bone filler material. The analysis that used in this research was dry methods. The results showed that observation of XRD (X-Ray Diffraction) shows the pattern of diffraction 2θ: 31.6472°, 32.7753°, 32.0723°, The highest hardness of SHA/shellac/sugar ratio was 70:30% (7.38±0.1395 VHN) and the lowest at 50:50% (4.91±0.37 VHN). The highest Diametral Tensile Strength (DTS) test was 70:30% (5.43±1.395 MPa) and the lowest at 50:50% (3.10±0.26 MPa). SEM observations are performed to see the material porosity.

Single step synthesis and characterization of ZnAl2O4 nanoparticles

NASA Astrophysics Data System (ADS)

Jain, Megha; Manju, Singh, Kulwinder; Kumar, Akshay; Sharma, Jeewan; Chae, K. H.; Vij, Ankush; Thakur, Anup

2018-05-01

Zinc aluminate (ZnAl2O4) has proved to be a potential candidate in many areas such as catalysis, display panels, pigments in paints, radiation dosimetry, luminescence etc. Here, we report the solution combustion synthesis & spectroscopic studies of ZnAl2O4 nanoparticles. Urea (fuel) and metal nitrates (oxidizer) were taken in stoichiometric ratio at 1:1. The X-ray diffraction analysis of the as-prepared and annealed samples showed all reflection planes pertaining to ZnAl2O4. However, a weak intensity peak of secondary phase was also observed at 2θ value of 34.5°, which correspond to the diffraction plane (002) of ZnO. This phase was found to disappear after annealing the sample at 1000 °C for 1 hour. Fourier transform infrared spectroscopy (FTIR) also inferred the formation of ZnAl2O4. Photoluminescence measurements carried out on samples at excitation wavelength of 345 nm showed that ZnAl2O4 is an efficient luminescent material with emission in violet region of visible spectra.

Preparation and characterization of a possible topological insulator BiYO3: experiment versus theory.

PubMed

Zhang, Y; Deng, S; Pan, M; Lei, M; Kan, X; Ding, Y; Zhao, Y; Köhler, J

2016-03-21

The Bi-Y-O system has been investigated by X-ray powder diffraction, electron diffraction, UV-vis and IR experiments. A metastable cubic high temperature phase of BiYO3 with fluorite-type structure has been structurally characterized for the first time and shows a large band gap of ∼ 5.9 eV. A unified description for the numerous structural variants discovered in the Bi-Y-O system is established within the symmetry breaking approach. This rich structural phenomenon makes the Bi-Y-O system a promising candidate in the search for new topological insulators for applications. On this basis, a long standing controversy on the phase diagram of the Bi-Y-O system has been solved. Our DFT calculations predict a high pressure phase for BiYO3 with perovskite (ABO3) structure and ordering of Bi and Y on the A and B sites, respectively. However, our analysis of the nature of the low energy electronic structure shows that this phase is not a suitable candidate for a topological insulator.

The original method for imaging of biological tissues in optical coherence tomography with usage of hyperchromatic lens

NASA Astrophysics Data System (ADS)

Egorov, D. I.

2017-06-01

Our study focuses on an analysis of the original method of investigation biological tissues in the spectral OCT (optical coherence tomography) with usage hyperchromatic lenses. Using hyperchromatic lens, i.e. the lens with uncorrected longitudinal color allows scanning in the depth of the object by changing the wavelength of the emitter. In this case, the depth of the scan will be determined not by the microlens depth of field, but the value of axial color. In our study, we demonstrated the advantages of this method of research on biological tissues existing. Spectral OCT schemes with the hyperchromatic lens could increase the depth of spectral scanning, eliminate the use of multi-channel systems with a set of microscope objectives, reduce the time of measurement. In our paper, we show the developed method of calculation of hyperchromatic lenses and hybrid hyperchromatic lens consisting of a diffractive and refractive component in spectral OCT systems. We also demonstrate the results of aberration calculation designed microscope lenses. We show examples of developed hyperchromatic lenses with the diffractive element and without it.

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.

High-resolution X-ray diffraction with no sample preparation

PubMed Central

Turner, S. M. R.; Degryse, P.; Shortland, A. J.

2017-01-01

It is shown that energy-dispersive X-ray diffraction (EDXRD) implemented in a back-reflection geometry is extremely insensitive to sample morphology and positioning even in a high-resolution configuration. This technique allows high-quality X-ray diffraction analysis of samples that have not been prepared and is therefore completely non-destructive. The experimental technique was implemented on beamline B18 at the Diamond Light Source synchrotron in Oxfordshire, UK. The majority of the experiments in this study were performed with pre-characterized geological materials in order to elucidate the characteristics of this novel technique and to develop the analysis methods. Results are presented that demonstrate phase identification, the derivation of precise unit-cell parameters and extraction of microstructural information on unprepared rock samples and other sample types. A particular highlight was the identification of a specific polytype of a muscovite in an unprepared mica schist sample, avoiding the time-consuming and difficult preparation steps normally required to make this type of identification. The technique was also demonstrated in application to a small number of fossil and archaeological samples. Back-reflection EDXRD implemented in a high-resolution configuration shows great potential in the crystallographic analysis of cultural heritage artefacts for the purposes of scientific research such as provenancing, as well as contributing to the formulation of conservation strategies. Possibilities for moving the technique from the synchrotron into museums are discussed. The avoidance of the need to extract samples from high-value and rare objects is a highly significant advantage, applicable also in other potential research areas such as palaeontology, and the study of meteorites and planetary materials brought to Earth by sample-return missions. PMID:28660862

Chromatic confocal microscope using hybrid aspheric diffractive lenses

NASA Astrophysics Data System (ADS)

Rayer, Mathieu; Mansfield, Daniel

2014-05-01

A chromatic confocal microscope is a single point non-contact distance measurement sensor. For three decades the vast majority of the chromatic confocal microscope use refractive-based lenses to code the measurement axis chromatically. However, such an approach is limiting the range of applications. In this paper the performance of refractive, diffractive and Hybrid aspheric diffractive are compared. Hybrid aspheric diffractive lenses combine the low geometric aberration of a diffractive lens with the high optical power of an aspheric lens. Hybrid aspheric diffractive lenses can reduce the number of elements in an imaging system significantly or create large hyper- chromatic lenses for sensing applications. In addition, diffractive lenses can improve the resolution and the dynamic range of a chromatic confocal microscope. However, to be suitable for commercial applications, the diffractive optical power must be significant. Therefore, manufacturing such lenses is a challenge. We show in this paper how a theoretical manufacturing model can demonstrate that the hybrid aspheric diffractive configuration with the best performances is achieved by step diffractive surface. The high optical quality of step diffractive surface is then demonstrated experimentally. Publisher's Note: This paper, originally published on 5/10/14, was replaced with a corrected/revised version on 5/19/14. If you downloaded the original PDF but are unable to access the revision, please contact SPIE Digital Library Customer Service for assistance.

A modal analysis of lamellar diffraction gratings in conical mountings

NASA Technical Reports Server (NTRS)

Li, Lifeng

1992-01-01

A rigorous modal analysis of lamellar grating, i.e., gratings having rectangular grooves, in conical mountings is presented. It is an extension of the analysis of Botten et al. which considered non-conical mountings. A key step in the extension is a decomposition of the electromagnetic field in the grating region into two orthogonal components. A computer program implementing this extended modal analysis is capable of dealing with plane wave diffraction by dielectric and metallic gratings with deep grooves, at arbitrary angles of incidence, and having arbitrary incident polarizations. Some numerical examples are included.

In-Depth View of the Structure and Growth of SnO2 Nanowires and Nanobrushes.

PubMed

Stuckert, Erin P; Geiss, Roy H; Miller, Christopher J; Fisher, Ellen R

2016-08-31

Strategic application of an array of complementary imaging and diffraction techniques is critical to determine accurate structural information on nanomaterials, especially when also seeking to elucidate structure-property relationships and their effects on gas sensors. In this work, SnO2 nanowires and nanobrushes grown via chemical vapor deposition (CVD) displayed the same tetragonal SnO2 structure as revealed via powder X-ray diffraction bulk crystallinity data. Additional characterization using a range of electron microscopy imaging and diffraction techniques, however, revealed important structure and morphology distinctions between the nanomaterials. Tailoring scanning transmission electron microscopy (STEM) modes combined with transmission electron backscatter diffraction (t-EBSD) techniques afforded a more detailed view of the SnO2 nanostructures. Indeed, upon deeper analysis of individual wires and brushes, we discovered that, despite a similar bulk structure, wires and brushes grew with different crystal faces and lattice spacings. Had we not utilized multiple STEM diffraction modes in conjunction with t-EBSD, differences in orientation related to bristle density would have been overlooked. Thus, it is only through a methodical combination of several structural analysis techniques that precise structural information can be reliably obtained.

Near-field limitations of Fresnel-regime coherent diffraction imaging

DOE PAGES

Pound, Benjamin A.; Barber, John L.; Nguyen, Kimberly; ...

2017-08-04

Coherent diffraction imaging (CDI) is a rapidly developing form of imaging that offers the potential of wavelength-limited resolution without image-forming lenses. In CDI, the intensity of the diffraction pattern is measured directly by the detector, and various iterative phase retrieval algorithms are used to “invert” the diffraction pattern and reconstruct a high-resolution image of the sample. But, there are certain requirements in CDI that must be met to reconstruct the object. Although most experiments are conducted in the “far-field”—or Fraunhofer—regime where the requirements are not as stringent, some experiments must be conducted in the “near field” where Fresnel diffraction mustmore » be considered. According to the derivation of Fresnel diffraction, successful reconstructions can only be obtained when the small-angle number, a derived quantity, is much less than one. We show, however, that it is not actually necessary to fulfill the small-angle condition. The Fresnel kernel well approximates the exact kernel in regions where the phase oscillates slowly, and in regions of fast oscillations, indicated by large A n , the error between kernels should be negligible due to stationary-phase arguments. Finally we verify, by experiment, this conclusion with a helium neon laser setup and show that it should hold at x-ray wavelengths as well.« less

Near-field limitations of Fresnel-regime coherent diffraction imaging

NASA Astrophysics Data System (ADS)

Pound, Benjamin A.; Barber, John L.; Nguyen, Kimberly; Tyson, Matthew C.; Sandberg, Richard L.

2017-08-01

Coherent diffraction imaging (CDI) is a rapidly developing form of imaging that offers the potential of wavelength-limited resolution without image-forming lenses. In CDI, the intensity of the diffraction pattern is measured directly by the detector, and various iterative phase retrieval algorithms are used to "invert" the diffraction pattern and reconstruct a high-resolution image of the sample. However, there are certain requirements in CDI that must be met to reconstruct the object. Although most experiments are conducted in the "far-field"—or Fraunhofer—regime where the requirements are not as stringent, some experiments must be conducted in the "near field" where Fresnel diffraction must be considered. According to the derivation of Fresnel diffraction, successful reconstructions can only be obtained when the small-angle number, a derived quantity, is much less than one. We show, however, that it is not actually necessary to fulfill the small-angle condition. The Fresnel kernel well approximates the exact kernel in regions where the phase oscillates slowly, and in regions of fast oscillations, indicated by large A n , the error between kernels should be negligible due to stationary-phase arguments. We experimentally verify this conclusion with a helium neon laser setup and show that it should hold at x-ray wavelengths as well.

Improving the diffraction of apoA-IV crystals through extreme dehydration.

PubMed

Deng, Xiaodi; Davidson, W Sean; Thompson, Thomas B

2012-01-01

Apolipoproteins are the protein component of high-density lipoproteins (HDL), which are necessary for mobilizing lipid-like molecules throughout the body. Apolipoproteins undergo self-association, especially at higher concentrations, making them difficult to crystallize. Here, the crystallization and diffraction of the core fragment of apolipoprotein A-IV (apoA-IV), consisting of residues 64-335, is presented. ApoA-IV(64-335) crystallized readily in a variety of hexagonal (P6) morphologies with similar unit-cell parameters, all containing a long axis of nearly 550 Å in length. Preliminary diffraction experiments with the different crystal morphologies all resulted in limited streaky diffraction to 3.5 Å resolution. Crystal dehydration was applied to the different morphologies with variable success and was also used as a quality indicator of crystal-growth conditions. The results show that the morphologies that withstood the most extreme dehydration conditions showed the greatest improvement in diffraction. One morphology in particular was able to withstand dehydration in 60% PEG 3350 for over 12 h, which resulted in well defined intensities to 2.7 Å resolution. These results suggest that the approach of integrating dehydration with variation in crystal-growth conditions might be a general technique to optimize diffraction. © 2012 International Union of Crystallography. All rights reserved.

Combined elemental and microstructural analysis of genuine and fake copper-alloy coins

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

Bartoli, L; Agresti, J; Mascalchi, M

2011-07-31

Innovative noninvasive material analysis techniques are applied to determine archaeometallurgical characteristics of copper-alloy coins from Florence's National Museum of Archaeology. Three supposedly authentic Roman coins and three hypothetically fraudolent imitations are thoroughly investigated using laser-induced plasma spectroscopy and time of flight neutron diffraction along with 3D videomicroscopy and electron microscopy. Material analyses are aimed at collecting data allowing for objective discrimination between genuine Roman productions and late fakes. The results show the mentioned techniques provide quantitative compositional and textural data, which are strictly related to the manufacturing processes and aging of copper alloys. (laser applications)

Experimental observation of acoustic sub-harmonic diffraction by a grating

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

Liu, Jingfei, E-mail: benjamin.jf.liu@gatech.edu; Declercq, Nico F., E-mail: declercqdepatin@gatech.edu

2014-06-28

A diffraction grating is a spatial filter causing sound waves or optical waves to reflect in directions determined by the frequency of the waves and the period of the grating. The classical grating equation is the governing principle that has successfully described the diffraction phenomena caused by gratings. However, in this work, we show experimental observation of the so-called sub-harmonic diffraction in acoustics that cannot be explained by the classical grating equation. Experiments indicate two physical phenomena causing the effect: internal scattering effects within the corrugation causing a phase shift and nonlinear acoustic effects generating new frequencies. This discovery expandsmore » our current understanding of the diffraction phenomenon, and it also makes it possible to better design spatial diffraction spectra, such as a rainbow effect in optics with a more complicated color spectrum than a traditional rainbow. The discovery reveals also a possibly new technique to study nonlinear acoustics by exploitation of the natural spatial filtering effect inherent to an acoustic diffraction grating.« less

Edge Diffraction Coefficients around Critical Rays

NASA Astrophysics Data System (ADS)

Fradkin, L.; Harmer, M.; Darmon, M.

2014-04-01

The classical GTD (Geometrical Theory of Diffraction) gives a recipe, based on high-frequency asymptotics, for calculating edge diffraction coefficients in the geometrical regions where only diffracted waves propagate. The Uniform GTD extends this recipe to transition zones between irradiated and silent regions, known as penumbra. For many industrial materials, e.g. steels, and frequencies utlized in industrial ultrasonic transducers, that is, around 5 MHz, asymptotics suggested for description of geometrical regions supporting the head waves or transition regions surrounding their boundaries, known as critical rays, prove unsatisfactory. We present a numerical extension of GTD, which is based on a regularized, variable step Simpson's method for evaluating the edge diffraction coefficients in the regions of interference between head waves, diffracted waves and/or reflected waves. In mathematical terms, these are the regions of coalescence of three critical points - a branch point, stationary point and/or pole, respectively. We show that away from the shadow boundaries, near the critical rays the GTD still produces correct values of the edge diffraction coefficients.

Diffraction of entangled particles by light gratings

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

Sancho, Pedro, E-mail: psanchos@aemet.es

We analyze the diffraction regime of the Kapitza–Dirac effect for particles entangled in momentum. The detection patterns show two-particle interferences. In the single-mode case we identify a discontinuity in the set of joint detection probabilities, associated with the disconnected character of the space of non-separable states. For Gaussian multi-mode states we derive the diffraction patterns, providing an example of the dependence of the light–matter interaction on entanglement. When the particles are identical, we can explore the relation between exchange and entanglement effects. We find a complementary behavior between overlapping and Schmidt’s number. In particular, symmetric entanglement can cancel the exchangemore » effects. - Highlights: • Kapitza–Dirac diffraction of entangled particles shows multiparticle interference. • There is a discontinuity in the set of joint detection patterns of entangled states. • We find a complementary behavior between overlapping and Schmidt’s number. • Symmetric entanglement can cancel the exchange effects.« less

Alternate Multilayer Gratings with Enhanced Diffraction Efficiency in the 500-5000 eV Energy Domain

NASA Astrophysics Data System (ADS)

Polack, François; Lagarde, Bruno; Idir, Mourad; Cloup, Audrey Liard; Jourdain, Erick; Roulliay, Marc; Delmotte, Franck; Gautier, Julien; Ravet-Krill, Marie-Françoise

2007-01-01

An alternate multilayer (AML) grating is a 2 dimensional diffraction structure formed on an optical surface, having a 0.5 duty cycle in the in-plane and in the in-depth direction. It can be made by covering a shallow depth laminar grating with a multilayer stack. We show here that their 2D structure confer AML gratings a high angular and energetic selectivity and therefore enhanced diffraction properties, when used in grazing incidence. In the tender X-ray range (500eV - 5000 eV) they behave much like blazed gratings. Over 15% efficiency has been measured on a 1200 lines/mm Mo/Si AML grating in the 1.2 - 1.5 keV energy range. Computer simulations show that selected multilayer materials such as Cr/C should allow diffraction efficiency over 50% at photon energies over 3 keV.

Sub-diffraction limit laser ablation via multiple exposures using a digital micromirror device.

PubMed

Heath, Daniel J; Grant-Jacob, James A; Feinaeugle, Matthias; Mills, Ben; Eason, Robert W

2017-08-01

We present the use of digital micromirror devices as variable illumination masks for pitch-splitting multiple exposures to laser machine the surfaces of materials. Ultrafast laser pulses of length 150 fs and 800 nm central wavelength were used for the sequential machining of contiguous patterns on the surface of samples in order to build up complex structures with sub-diffraction limit features. Machined patterns of tens to hundreds of micrometers in lateral dimensions with feature separations as low as 270 nm were produced in electroless nickel on an optical setup diffraction limited to 727 nm, showing a reduction factor below the Abbe diffraction limit of ∼2.7×. This was compared to similar patterns in a photoresist optimized for two-photon absorption, which showed a reduction factor of only 2×, demonstrating that multiple exposures via ablation can produce a greater resolution enhancement than via two-photon polymerization.

Gelator-doped liquid-crystal phase grating with multistable and dynamic modes

NASA Astrophysics Data System (ADS)

Lin, Hui-Chi; Yang, Meng-Ru; Tsai, Sheng-Feng; Yan, Shih-Chiang

2014-01-01

We demonstrate a gelator-doped nematic liquid-crystal (LC) phase grating, which can be operated in both the multistable mode and the dynamic mode. Thermoreversible association and dissociation of the gelator molecules can vary and fix the multistable diffraction efficiencies of the gratings. A voltage (V) can also be applied to modulate dynamically the diffraction efficiencies of the grating, which behaves as a conventional LC grating. Experimental results show that the variations of the diffraction efficiencies in the multistable and dynamic modes are similar. The maximum diffraction efficiency is approximately 30% at V = 2 V.

Gelator-doped liquid-crystal phase grating with multistable and dynamic modes

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

Lin, Hui-Chi, E-mail: huichilin@nfu.edu.tw; Yang, Meng-Ru; Tsai, Sheng-Feng

2014-01-06

We demonstrate a gelator-doped nematic liquid-crystal (LC) phase grating, which can be operated in both the multistable mode and the dynamic mode. Thermoreversible association and dissociation of the gelator molecules can vary and fix the multistable diffraction efficiencies of the gratings. A voltage (V) can also be applied to modulate dynamically the diffraction efficiencies of the grating, which behaves as a conventional LC grating. Experimental results show that the variations of the diffraction efficiencies in the multistable and dynamic modes are similar. The maximum diffraction efficiency is approximately 30% at V = 2 V.

Anti-contamination device for cryogenic soft X-ray diffraction microscopy

DOE PAGES

Huang, Xiaojing; Miao, Huijie; Nelson, Johanna; ...

2011-05-01

Cryogenic microscopy allows one to view frozen hydrated biological and soft matter specimens with good structural preservation and a high degree of stability against radiation damage. We describe a liquid nitrogen-cooled anti-contamination device for cryogenic X-ray diffraction microscopy. The anti-contaminator greatly reduces the buildup of ice layers on the specimen due to condensation of residual water vapor in the experimental vacuum chamber. We show by coherent X-ray diffraction measurements that this leads to fivefold reduction of background scattering, which is important for far-field X-ray diffraction microscopy of biological specimens.