Rayleigh-wave diffractions due to a void in the layered half space

USGS Publications Warehouse

Xia, J.; Xu, Y.; Miller, R.D.; Nyquist, Jonathan E.

2006-01-01

Void detection is challenging due to the complexity of near-surface materials and the limited resolution of geophysical methods. Although multichannel, high-frequency, surface-wave techniques can provide reliable shear (S)-wave velocities in different geological settings, they are not suitable for detecting voids directly based on anomalies of the S-wave velocity because of limitations on the resolution of S-wave velocity profiles inverted from surface-wave phase velocities. Xia et al. (2006a) derived a Rayleigh-wave diffraction traveltime equation due to a void in the homogeneous half space. Encouraging results of directly detecting a void from Rayleigh-wave diffractions were presented (Xia et al., 2006a). In this paper we used four two-dimensional square voids in the layered half space to demonstrate the feasibility of detecting a void with Rayleigh-wave diffractions. Rayleigh-wave diffractions were recognizable for all these models after removing direct surface waves by F-K filtering. We evaluate the feasibility of applying the Rayleigh-wave diffraction traveltime equation to a void in the layered earth model. The phase velocity of diffracted Rayleigh waves is predominately determined by surrounding materials of a void. The modeling results demonstrate that the Rayleigh-wave diffraction traveltime equation due to a void in the homogeneous half space can be applied to the case of a void in the layered half space. In practice, only two diffraction times are necessary to define the depth to the top of a void and the average velocity of diffracted Rayleigh waves. ?? 2005 Society of Exploration Geophysicists.

Advances in edge-diffraction modeling for virtual-acoustic simulations

NASA Astrophysics Data System (ADS)

Calamia, Paul Thomas

In recent years there has been growing interest in modeling sound propagation in complex, three-dimensional (3D) virtual environments. With diverse applications for the military, the gaming industry, psychoacoustics researchers, architectural acousticians, and others, advances in computing power and 3D audio-rendering techniques have driven research and development aimed at closing the gap between the auralization and visualization of virtual spaces. To this end, this thesis focuses on improving the physical and perceptual realism of sound-field simulations in virtual environments through advances in edge-diffraction modeling. To model sound propagation in virtual environments, acoustical simulation tools commonly rely on geometrical-acoustics (GA) techniques that assume asymptotically high frequencies, large flat surfaces, and infinitely thin ray-like propagation paths. Such techniques can be augmented with diffraction modeling to compensate for the effect of surface size on the strength and directivity of a reflection, to allow for propagation around obstacles and into shadow zones, and to maintain soundfield continuity across reflection and shadow boundaries. Using a time-domain, line-integral formulation of the Biot-Tolstoy-Medwin (BTM) diffraction expression, this thesis explores various aspects of diffraction calculations for virtual-acoustic simulations. Specifically, we first analyze the periodic singularity of the BTM integrand and describe the relationship between the singularities and higher-order reflections within wedges with open angle less than 180°. Coupled with analytical approximations for the BTM expression, this analysis allows for accurate numerical computations and a continuous sound field in the vicinity of an arbitrary wedge geometry insonified by a point source. Second, we describe an edge-subdivision strategy that allows for fast diffraction calculations with low error relative to a numerically more accurate solution. Third, to address the considerable increase in propagation paths due to diffraction, we describe a simple procedure for identifying and culling insignificant diffraction components during a virtual-acoustic simulation. Finally, we present a novel method to find GA components using diffraction parameters that ensures continuity at reflection and shadow boundaries.

Tests of Si(111)-7 × 7 structural models by comparison with transmission electron diffraction patterns

NASA Astrophysics Data System (ADS)

McRae, E. G.; Petroff, P. M.

1984-11-01

Several structural models of the Si(111)-7 × 7 surface are tested by comparing calculated and observed transmission electron diffraction (TED) patterns. The models comprise "adatom" models where the unit mesh contains 12 adatoms or atom clusters in a locally (2 × 2) arrangement, and "triangle-dimer" models where the unit mesh contains 9 dimers or pairs of dimers bordering a triangular subunit of the unit mesh. The distribution of diffraction intensity among fractional-order spots is calculated kinematically and compared with TED patterns observed by Petroff and Wilson and others. No agreement is found for adatom models. Good but not perfect agreement is found for one triangle-dimer model.

Illicit drug detection using energy dispersive x-ray diffraction

NASA Astrophysics Data System (ADS)

Cook, E. J.; Griffiths, J. A.; Koutalonis, M.; Gent, C.; Pani, S.; Horrocks, J. A.; George, L.; Hardwick, S.; Speller, R.

2009-05-01

Illicit drugs are imported into countries in myriad ways, including via the postal system and courier services. An automated system is required to detect drugs in parcels for which X-ray diffraction is a suitable technique as it is non-destructive, material specific and uses X-rays of sufficiently high energy to penetrate parcels containing a range of attenuating materials. A database has been constructed containing the measured powder diffraction profiles of several thousand materials likely to be found in parcels. These include drugs, cutting agents, packaging and other innocuous materials. A software model has been developed using these data to predict the diffraction profiles which would be obtained by X-ray diffraction systems with a range of suggested detector (high purity germanium, CZT and scintillation), source and collimation options. The aim of the model was to identify the most promising system geometries, which was done with the aid of multivariate analysis (MVA). The most promising systems were constructed and tested. The diffraction profiles of a range of materials have been measured and used to both validate the model and to identify the presence of drugs in sample packages.

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.

An engineered design of a diffractive mask for high precision astrometry [Modeling a diffractive mask that calibrates optical distortions

DOE PAGES

Dennison, Kaitlin; Ammons, S. Mark; Garrel, Vincent; ...

2016-06-26

AutoCAD, Zemax Optic Studio 15, and Interactive Data Language (IDL) with the Proper Library are used to computationally model and test a diffractive mask (DiM) suitable for use in the Gemini Multi-Conjugate Adaptive Optics System (GeMS) on the Gemini South Telescope. Systematic errors in telescope imagery are produced when the light travels through the adaptive optics system of the telescope. DiM is a transparent, flat optic with a pattern of miniscule dots lithographically applied to it. It is added ahead of the adaptive optics system in the telescope in order to produce diffraction spots that will encode systematic errors inmore » the optics after it. Once these errors are encoded, they can be corrected for. DiM will allow for more accurate measurements in astrometry and thus improve exoplanet detection. Furthermore, the mechanics and physical attributes of the DiM are modeled in AutoCAD. Zemax models the ray propagation of point sources of light through the telescope. IDL and Proper simulate the wavefront and image results of the telescope. Aberrations are added to the Zemax and IDL models to test how the diffraction spots from the DiM change in the final images. Based on the Zemax and IDL results, the diffraction spots are able to encode the systematic aberrations.« less

Feasibility of detecting near-surface feature with Rayleigh-wave diffraction

USGS Publications Warehouse

Xia, J.; Nyquist, Jonathan E.; Xu, Y.; Roth, M.J.S.; Miller, R.D.

2007-01-01

Detection of near-surfaces features such as voids and faults is challenging due to the complexity of near-surface materials and the limited resolution of geophysical methods. Although multichannel, high-frequency, surface-wave techniques can provide reliable shear (S)-wave velocities in different geological settings, they are not suitable for detecting voids directly based on anomalies of the S-wave velocity because of limitations on the resolution of S-wave velocity profiles inverted from surface-wave phase velocities. Therefore, we studied the feasibility of directly detecting near-surfaces features with surface-wave diffractions. Based on the properties of surface waves, we have derived a Rayleigh-wave diffraction traveltime equation. We also have solved the equation for the depth to the top of a void and an average velocity of Rayleigh waves. Using these equations, the depth to the top of a void/fault can be determined based on traveltime data from a diffraction curve. In practice, only two diffraction times are necessary to define the depth to the top of a void/fault and the average Rayleigh-wave velocity that generates the diffraction curve. We used four two-dimensional square voids to demonstrate the feasibility of detecting a void with Rayleigh-wave diffractions: a 2??m by 2??m with a depth to the top of the void of 2??m, 4??m by 4??m with a depth to the top of the void of 7??m, and 6??m by 6??m with depths to the top of the void 12??m and 17??m. We also modeled surface waves due to a vertical fault. Rayleigh-wave diffractions were recognizable for all these models after FK filtering was applied to the synthetic data. The Rayleigh-wave diffraction traveltime equation was verified by the modeled data. Modeling results suggested that FK filtering is critical to enhance diffracted surface waves. A real-world example is presented to show how to utilize the derived equation of surface-wave diffractions. ?? 2006 Elsevier B.V. All rights reserved.

Theoretical model of a polarization diffractive elements for the light beams conversion holographic formation in PDLCs

NASA Astrophysics Data System (ADS)

Sharangovich, Sergey N.; Semkin, Artem O.

2017-12-01

In this work a theoretical model of the holographic formation of the polarization diffractive optical elements for the transformation of Gaussian light beams into Bessel-like ones in polymer-dispersed liquid crystals (PDLC) is developed. The model is based on solving the equations of photo-induced Fredericks transition processes for polarization diffractive elements formation by orthogonally polarized light beams with inhomogeneous amplitude and phase profiles. The results of numerical simulation of the material's dielectric tensor changing due to the structure's formation process are presented for various recording beams' polarization states. Based on the results of numerical simulation, the ability to form the diffractive optical elements for light beams transformation by the polarization holography methods is shown.

Recent modelling advances for ultrasonic TOFD inspections

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

Darmon, Michel; Ferrand, Adrien; Dorval, Vincent

The ultrasonic TOFD (Time of Flight Diffraction) Technique is commonly used to detect and characterize disoriented cracks using their edge diffraction echoes. An overview of the models integrated in the CIVA software platform and devoted to TOFD simulation is presented. CIVA allows to predict diffraction echoes from complex 3D flaws using a PTD (Physical Theory of Diffraction) based model. Other dedicated developments have been added to simulate lateral waves in 3D on planar entry surfaces and in 2D on irregular surfaces by a ray approach. Calibration echoes from Side Drilled Holes (SDHs), specimen echoes and shadowing effects from flaws canmore » also been modelled. Some examples of theoretical validation of the models are presented. In addition, experimental validations have been performed both on planar blocks containing calibration holes and various notches and also on a specimen with an irregular entry surface and allow to draw conclusions on the validity of all the developed models.« less

New software to model energy dispersive X-ray diffraction in polycrystalline materials

NASA Astrophysics Data System (ADS)

Ghammraoui, B.; Tabary, J.; Pouget, S.; Paulus, C.; Moulin, V.; Verger, L.; Duvauchelle, Ph.

2012-02-01

Detection of illicit materials, such as explosives or drugs, within mixed samples is a major issue, both for general security and as part of forensic analyses. In this paper, we describe a new code simulating energy dispersive X-ray diffraction patterns in polycrystalline materials. This program, SinFullscat, models diffraction of any object in any diffractometer system taking all physical phenomena, including amorphous background, into account. Many system parameters can be tuned: geometry, collimators (slit and cylindrical), sample properties, X-ray source and detector energy resolution. Good agreement between simulations and experimental data was obtained. Simulations using explosive materials indicated that parameters such as the diffraction angle or the energy resolution of the detector have a significant impact on the diffraction signature of the material inspected. This software will be a convenient tool to test many diffractometer configurations, providing information on the one that best restores the spectral diffraction signature of the materials of interest.

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).

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.

Amorphous Phase Characterization Through X-Ray Diffraction Profile Modeling: Implications for Amorphous Phases in Gale Crater Rocks and Soils

NASA Technical Reports Server (NTRS)

Achilles, C. N.; Downs, G. W.; Downs, R. T.; Morris, R. V.; Rampe, E. B.; Ming, D. W.; Chipera, S. J.; Blake, D. F.; Vaniman, D. T.; Bristow, T. F.;

Calculation of Debye-Scherrer diffraction patterns from highly stressed polycrystalline materials

DOE PAGES

MacDonald, M. J.; Vorberger, J.; Gamboa, E. J.; ...

2016-06-07

Calculations of Debye-Scherrer diffraction patterns from polycrystalline materials have typically been done in the limit of small deviatoric stresses. Although these methods are well suited for experiments conducted near hydrostatic conditions, more robust models are required to diagnose the large strain anisotropies present in dynamic compression experiments. A method to predict Debye-Scherrer diffraction patterns for arbitrary strains has been presented in the Voigt (iso-strain) limit. Here, we present a method to calculate Debye-Scherrer diffraction patterns from highly stressed polycrystalline samples in the Reuss (iso-stress) limit. This analysis uses elastic constants to calculate lattice strains for all initial crystallite orientations, enablingmore » elastic anisotropy and sample texture effects to be modeled directly. Furthermore, the effects of probing geometry, deviatoric stresses, and sample texture are demonstrated and compared to Voigt limit predictions. An example of shock-compressed polycrystalline diamond is presented to illustrate how this model can be applied and demonstrates the importance of including material strength when interpreting diffraction in dynamic compression experiments.« less

Investigation of Next-Generation Earth Radiation Budget Radiometry

NASA Technical Reports Server (NTRS)

Coffey, Katherine L.; Mahan, J. R.

1999-01-01

The current effort addresses two issues important to the research conducted by the Thermal Radiation Group at Virginia Tech. The first research topic involves the development of a method which can properly model the diffraction of radiation as it enters an instrument aperture. The second topic involves the study of a potential next-generation space-borne radiometric instrument concept. Presented are multiple modeling efforts to describe the diffraction of monochromatic radiant energy passing through an aperture for use in the Monte-Carlo ray-trace environment. Described in detail is a deterministic model based upon Heisenberg's uncertainty principle and the particle theory of light. This method is applicable to either Fraunhofer or Fresnel diffraction situations, but is incapable of predicting the secondary fringes in a diffraction pattern. Also presented is a second diffraction model, based on the Huygens-Fresnel principle with a correcting obliquity factor. This model is useful for predicting Fraunhofer diffraction, and can predict the secondary fringes because it keeps track of phase. NASA is planning for the next-generation of instruments to follow CERES (Clouds and the Earth's Radiant Energy System), an instrument which measures components of the Earth's radiant energy budget in three spectral bands. A potential next-generation concept involves modification of the current CERES instrument to measure in a larger number of wavelength bands. This increased spectral partitioning would be achieved by the addition of filters and detectors to the current CERES geometry. The capacity of the CERES telescope to serve for this purpose is addressed in this thesis.

Image degradation characteristics and restoration based on regularization for diffractive imaging

NASA Astrophysics Data System (ADS)

Zhi, Xiyang; Jiang, Shikai; Zhang, Wei; Wang, Dawei; Li, Yun

2017-11-01

The diffractive membrane optical imaging system is an important development trend of ultra large aperture and lightweight space camera. However, related investigations on physics-based diffractive imaging degradation characteristics and corresponding image restoration methods are less studied. In this paper, the model of image quality degradation for the diffraction imaging system is first deduced mathematically based on diffraction theory and then the degradation characteristics are analyzed. On this basis, a novel regularization model of image restoration that contains multiple prior constraints is established. After that, the solving approach of the equation with the multi-norm coexistence and multi-regularization parameters (prior's parameters) is presented. Subsequently, the space-variant PSF image restoration method for large aperture diffractive imaging system is proposed combined with block idea of isoplanatic region. Experimentally, the proposed algorithm demonstrates its capacity to achieve multi-objective improvement including MTF enhancing, dispersion correcting, noise and artifact suppressing as well as image's detail preserving, and produce satisfactory visual quality. This can provide scientific basis for applications and possesses potential application prospects on future space applications of diffractive membrane imaging technology.

Diffractive production of ρ-mesons and of ρπ-systems by neutrinos and antineutrinos on protons

NASA Astrophysics Data System (ADS)

Jones, G. T.; Jones, R. W. L.; Kennedy, B. W.; Morrison, D. R. O.; Miller, D. B.; Mobayyen, M. M.; Wainstein, S.; Aderholz, M.; Hantke, D.; Katz, U. F.; Kern, J.; Schmitz, N.; Wittek, W.; Borner, H. P.; Myatt, G.; Bullock, F. W.; Burke, S.

1993-09-01

Evidence is presented for diffractive production of ρ-mesons and of ρπ-systems in vp andbar ν p chargedcurrent interactions. In the (anti-)neutrino energy range 10 GeV< E v <60 GeV the cross sections for diffractive ρ and diffractive ρπ production are found to be (0.64±0.14 (stat.)±0.08 (syst.))% and (0.28±0.08 (stat.)±0.04 (syst.))% of the charged-current cross section. The diffractive ρπ signal is consistent with being entirely due to diffractive a 1 production. However, the data cannot distinguish between diffractive a 1 and diffractive nonresonant ρπ production. The experimental distributions of W, Q 2, x Bj and y Bj for diffractive ρ and ρπ events are consistent with model predictions.

DIFFRACTION FROM MODEL CRYSTALS

USDA-ARS?s Scientific Manuscript database

Although calculating X-ray diffraction patterns from atomic coordinates of a crystal structure is a widely available capability, calculation from non-periodic arrays of atoms has not been widely applied to cellulose. Non-periodic arrays result from modeling studies that, even though started with at...

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.

Measurement of Neutrino-Induced Coherent Pion Production and the Diffractive Background in MINERvA

NASA Astrophysics Data System (ADS)

Gomez, Alicia; Minerva Collaboration

2015-04-01

Neutrino-induced coherent charged pion production is a unique neutrino-nucleus scattering process in which a muon and pion are produced while the nucleus is left in its ground state. The MINERvA experiment has made a model-independent differential cross section measurement of this process on carbon by selecting events with a muon and a pion, no evidence of nuclear break-up, and small momentum transfer to the nucleus | t | . A similar process which is a background to the measurement on carbon is diffractive pion production off the free protons in MINERvA's scintillator. This process is not modeled in the neutrino event generator GENIE. At low | t | these events have a similar final state to the aforementioned process. A study to quantify this diffractive event contribution to the background is done by emulating these diffractive events by reweighting all other GENIE-generated background events to the predicted | t | distribution of diffractive events, and then scaling to the diffractive cross section.

Experimental analysis of bidirectional reflectance distribution function cross section conversion term in direction cosine space.

PubMed

Butler, Samuel D; Nauyoks, Stephen E; Marciniak, Michael A

2015-06-01

Of the many classes of bidirectional reflectance distribution function (BRDF) models, two popular classes of models are the microfacet model and the linear systems diffraction model. The microfacet model has the benefit of speed and simplicity, as it uses geometric optics approximations, while linear systems theory uses a diffraction approach to compute the BRDF, at the expense of greater computational complexity. In this Letter, nongrazing BRDF measurements of rough and polished surface-reflecting materials at multiple incident angles are scaled by the microfacet cross section conversion term, but in the linear systems direction cosine space, resulting in great alignment of BRDF data at various incident angles in this space. This results in a predictive BRDF model for surface-reflecting materials at nongrazing angles, while avoiding some of the computational complexities in the linear systems diffraction model.

Boroxol rings from diffraction data on vitreous boron trioxide.

PubMed

Soper, Alan K

2011-09-14

There has been a considerable debate about the nature of the short range atomic order in vitreous B(2)O(3). Some authorities state that it is not possible to build a model of glassy boron oxide of the correct density containing a large number of six-membered rings which also fits experimental diffraction data, but recent computer simulations appear to overrule that view. To discover which view is correct I use empirical potential structure refinement (EPSR) on existing neutron and x-ray diffraction data to build two models of vitreous B(2)O(3). One of these consists only of single boron and oxygen atoms arranged in a network to reproduce the diffraction data as closely as possible. This model has less than 10% of boron atoms in boroxol rings. The second model is made up of an equimolar mixture of B(3)O(3) hexagonal ring 'molecules' and BO(3) triangular molecules, with no free boron or oxygen atoms. This second model therefore has 75% of the boron atoms in boroxol rings. It is found that both models give closely similar diffraction patterns, suggesting that the diffraction data in this case are not sensitive to the number of boroxol rings present in the structure. This reinforces recent Raman, ab initio, and NMR claims that the percentage of boroxol rings in this material may be as high as 75%. The findings of this study probably explain why some interpretations based on different simulation techniques only find a small fraction of boroxol rings. The results also highlight the power of EPSR for the extraction of accurate atomistic representations of amorphous structures, provided adequate additional, non-scattering data (such as Raman and NMR in this case) are available.

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.

Polycrystalline PLZT/ITO Ceramic Electro-Optic Phase Gratings: Electro- Optically Reconfigurable Diffractive Devices for Free-Space and In-Wafer Interconnects

DTIC Science & Technology

1994-09-01

free-space and waveguide interconnects is investigated through the fabrication, testing and modeling of polycrystalline PLZT/ITO ceramic electro - optic phase...only gratings. PLZT Diffraction grating, Electro - optic diffraction grating, Optical switching, Optical interconnects, Reconfigurable interconnect

Calculation of Debye-Scherrer diffraction patterns from highly stressed polycrystalline materials

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

MacDonald, M. J., E-mail: macdonm@umich.edu; SLAC National Accelerator Laboratory, Menlo Park, California 94025; Vorberger, J.

2016-06-07

Calculations of Debye-Scherrer diffraction patterns from polycrystalline materials have typically been done in the limit of small deviatoric stresses. Although these methods are well suited for experiments conducted near hydrostatic conditions, more robust models are required to diagnose the large strain anisotropies present in dynamic compression experiments. A method to predict Debye-Scherrer diffraction patterns for arbitrary strains has been presented in the Voigt (iso-strain) limit [Higginbotham, J. Appl. Phys. 115, 174906 (2014)]. Here, we present a method to calculate Debye-Scherrer diffraction patterns from highly stressed polycrystalline samples in the Reuss (iso-stress) limit. This analysis uses elastic constants to calculate latticemore » strains for all initial crystallite orientations, enabling elastic anisotropy and sample texture effects to be modeled directly. The effects of probing geometry, deviatoric stresses, and sample texture are demonstrated and compared to Voigt limit predictions. An example of shock-compressed polycrystalline diamond is presented to illustrate how this model can be applied and demonstrates the importance of including material strength when interpreting diffraction in dynamic compression experiments.« less

Structural investigation of porcine stomach mucin by X-ray fiber diffraction and homology modeling

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

Veluraja, K., E-mail: veluraja@msuniv.ac.in; Vennila, K.N.; Umamakeshvari, K.

Research highlights: {yields} Techniques to get oriented mucin fibre. {yields} X-ray fibre diffraction pattern for mucin. {yields} Molecular modeling of mucin based on X-ray fibre diffraction pattern. -- Abstract: The basic understanding of the three dimensional structure of mucin is essential to understand its physiological function. Technology has been developed to achieve orientated porcine stomach mucin molecules. X-ray fiber diffraction of partially orientated porcine stomach mucin molecules show d-spacing signals at 2.99, 4.06, 4.22, 4.7, 5.37 and 6.5 A. The high intense d-spacing signal at 4.22 A is attributed to the antiparallel {beta}-sheet structure identified in the fraction of themore » homology modeled mucin molecule (amino acid residues 800-980) using Nidogen-Laminin complex structure as a template. The X-ray fiber diffraction signal at 6.5 A reveals partial organization of oligosaccharides in porcine stomach mucin. This partial structure of mucin will be helpful in establishing a three dimensional structure for the whole mucin molecule.« less

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.

Nuclear surface diffuseness revealed in nucleon-nucleus diffraction

NASA Astrophysics Data System (ADS)

Hatakeyama, S.; Horiuchi, W.; Kohama, A.

2018-05-01

The nuclear surface provides useful information on nuclear radius, nuclear structure, as well as properties of nuclear matter. We discuss the relationship between the nuclear surface diffuseness and elastic scattering differential cross section at the first diffraction peak of high-energy nucleon-nucleus scattering as an efficient tool in order to extract the nuclear surface information from limited experimental data involving short-lived unstable nuclei. The high-energy reaction is described by a reliable microscopic reaction theory, the Glauber model. Extending the idea of the black sphere model, we find one-to-one correspondence between the nuclear bulk structure information and proton-nucleus elastic scattering diffraction peak. This implies that we can extract both the nuclear radius and diffuseness simultaneously, using the position of the first diffraction peak and its magnitude of the elastic scattering differential cross section. We confirm the reliability of this approach by using realistic density distributions obtained by a mean-field model.

Extending the Utility of the Parabolic Approximation in Medical Ultrasound Using Wide-Angle Diffraction Modeling.

PubMed

Soneson, Joshua E

2017-04-01

Wide-angle parabolic models are commonly used in geophysics and underwater acoustics but have seen little application in medical ultrasound. Here, a wide-angle model for continuous-wave high-intensity ultrasound beams is derived, which approximates the diffraction process more accurately than the commonly used Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation without increasing implementation complexity or computing time. A method for preventing the high spatial frequencies often present in source boundary conditions from corrupting the solution is presented. Simulations of shallowly focused axisymmetric beams using both the wide-angle and standard parabolic models are compared to assess the accuracy with which they model diffraction effects. The wide-angle model proposed here offers improved focusing accuracy and less error throughout the computational domain than the standard parabolic model, offering a facile method for extending the utility of existing KZK codes.

Controlled dehydration improves the diffraction quality of two RNA crystals.

PubMed

Park, HaJeung; Tran, Tuan; Lee, Jun Hyuck; Park, Hyun; Disney, Matthew D

2016-11-03

Post-crystallization dehydration methods, applying either vapor diffusion or humidity control devices, have been widely used to improve the diffraction quality of protein crystals. Despite the fact that RNA crystals tend to diffract poorly, there is a dearth of reports on the application of dehydration methods to improve the diffraction quality of RNA crystals. We use dehydration techniques with a Free Mounting System (FMS, a humidity control device) to recover the poor diffraction quality of RNA crystals. These approaches were applied to RNA constructs that model various RNA-mediated repeat expansion disorders. The method we describe herein could serve as a general tool to improve diffraction quality of RNA crystals to facilitate structure determinations.

An engineered design of a diffractive mask for high precision astrometry

NASA Astrophysics Data System (ADS)

Dennison, Kaitlin; Ammons, S. Mark; Garrel, Vincent; Marin, Eduardo; Sivo, Gaetano; Bendek, Eduardo; Guyon, Oliver

2016-07-01

AutoCAD, Zemax Optic Studio 15, and Interactive Data Language (IDL) with the Proper Library are used to computationally model and test a diffractive mask (DiM) suitable for use in the Gemini Multi-Conjugate Adaptive Optics System (GeMS) on the Gemini South Telescope. Systematic errors in telescope imagery are produced when the light travels through the adaptive optics system of the telescope. DiM is a transparent, flat optic with a pattern of miniscule dots lithographically applied to it. It is added ahead of the adaptive optics system in the telescope in order to produce diffraction spots that will encode systematic errors in the optics after it. Once these errors are encoded, they can be corrected for. DiM will allow for more accurate measurements in astrometry and thus improve exoplanet detection. The mechanics and physical attributes of the DiM are modeled in AutoCAD. Zemax models the ray propagation of point sources of light through the telescope. IDL and Proper simulate the wavefront and image results of the telescope. Aberrations are added to the Zemax and IDL models to test how the diffraction spots from the DiM change in the final images. Based on the Zemax and IDL results, the diffraction spots are able to encode the systematic aberrations.

Investigations into phase effects from diffracted Gaussian beams for high-precision interferometry

NASA Astrophysics Data System (ADS)

Lodhia, Deepali

Gravitational wave detectors are a new class of observatories aiming to detect gravitational waves from cosmic sources. All-reflective interferometer configurations have been proposed for future detectors, replacing transmissive optics with diffractive elements, thereby reducing thermal issues associated with power absorption. However, diffraction gratings introduce additional phase noise, creating more stringent conditions for alignment stability, and further investigations are required into all-reflective interferometers. A suitable mathematical framework using Gaussian modes is required for analysing the alignment stability using diffraction gratings. Such a framework was created, whereby small beam displacements are modelled using a modal technique. It was confirmed that the original modal-based model does not contain the phase changes associated with grating displacements. Experimental tests verified that the phase of a diffracted Gaussian beam is independent of the beam shape. Phase effects were further examined using a rigorous time-domain simulation tool. These findings show that the perceived phase difference is based on an intrinsic change of coordinate system within the modal-based model, and that the extra phase can be added manually to the modal expansion. This thesis provides a well-tested and detailed mathematical framework that can be used to develop simulation codes to model more complex layouts of all-reflective interferometers.

Theory of hard diffraction and rapidity gaps

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

Del Duca, V.

1996-02-01

In this talk we review the models describing the hard diffractive production of jets or more generally high-mass states in presence of rapidity gaps in hadron-hadron and lepton-hadron collisions. By rapidity gaps we mean regions on the lego plot in (pseudo)-rapidity and azimuthal angle where no hadrons are produced, between the jet(s) and an elastically scattered hadron (single hard diffraction) or between two jets (double hard diffraction). {copyright} {ital 1996 American Institute of Physics.}

Diffractive Higgs boson production at the Fermilab Tevatron and the CERN Large Hadron Collider.

PubMed

Enberg, R; Ingelman, G; Kissavos, A; Tîmneanu, N

2002-08-19

Improved possibilities to find the Higgs boson in diffractive events, having less hadronic activity, depend on whether the cross section is large enough. Based on the soft color interaction models that successfully describe diffractive hard scattering at DESY HERA and the Fermilab Tevatron, we find that only a few diffractive Higgs events may be produced at the Tevatron, but we predict a substantial rate at the CERN Large Hadron Collider.

Diffractive heavy quark production in AA collisions at the LHC at NLO

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

Machado, M. M.; Ducati, M. B. Gay; Machado, M. V. T.

2011-07-15

The single and double diffractive cross sections for heavy quarks production are evaluated at NLO accuracy for hadronic and heavy ion collisions at the LHC. Diffractive charm and bottom production is the main subject of this work, providing predictions for CaCa, PbPb and pPb collisions. The hard diffraction formalism is considered using the Ingelman-Schlein model where a recent parametrization for the Pomeron structure function (DPDF) is applied. Absorptive corrections are taken into account as well. The diffractive ratios are estimated and theoretical uncertainties are discussed. Comparison with competing production channels is also presented.

Diffractive heavy quark production in AA collisions at the LHC at NLO

NASA Astrophysics Data System (ADS)

Machado, M. M.; Ducati, M. B. Gay; Machado, M. V. T.

2011-07-01

The single and double diffractive cross sections for heavy quarks production are evaluated at NLO accuracy for hadronic and heavy ion collisions at the LHC. Diffractive charm and bottom production is the main subject of this work, providing predictions for CaCa, PbPb and pPb collisions. The hard diffraction formalism is considered using the Ingelman-Schlein model where a recent parametrization for the Pomeron structure function (DPDF) is applied. Absorptive corrections are taken into account as well. The diffractive ratios are estimated and theoretical uncertainties are discussed. Comparison with competing production channels is also presented.

Models for Amorphous Calcium Carbonate

NASA Astrophysics Data System (ADS)

Sinha, Sourabh

Many species e.g. sea urchin form amorphous calcium carbonate (ACC) precursor phases that subsequently transform into crystalline CaCO3. It is certainly possible that the biogenic ACC might have more than 10 wt% Mg and ˜3 wt% of water. The structure of ACC and the mechanisms by which it transforms to crystalline phase are still poorly understood. In this dissertation our goal is to determine an atomic structure model that is consistent with diffraction and IR measurements of ACC. For this purpose a calcite supercell with 24 formula units, containing 120 atoms, was constructed. Various configurations with substitution of Ca by 6 Mg ions (6 wt.%) and insertion of 3-5 H 2O molecules (2.25-3.75 wt.%) in the interstitial positions of the supercell, were relaxed using a robust density function code VASP. The most noticeable effects were the tilts of CO3 groups and the distortion of Ca sub-lattice, especially in the hydrated case. The distributions of Ca-Ca nearest neighbor distance and CO3 tilts were extracted from various configurations. The same methods were also applied to aragonite. Sampling from the calculated distortion distributions, we built models for amorphous calcite/aragonite of size ˜ 1700 nm3 based on a multi-scale modeling scheme. We used these models to generate diffraction patterns and profiles with our diffraction code. We found that the induced distortions were not enough to generate a diffraction profile typical of an amorphous material. We then studied the diffraction profiles from several nano-crystallites as recent studies suggest that ACC might be a random array of nano-cryatallites. It was found that the generated diffraction profile from a nano-crystallite of size ˜ 2 nm3 is similar to that from the ACC.

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.

Light Diffraction by Large Amplitude Ultrasonic Waves in Liquids

NASA Technical Reports Server (NTRS)

Adler, Laszlo; Cantrell, John H.; Yost, William T.

2016-01-01

Light diffraction from ultrasound, which can be used to investigate nonlinear acoustic phenomena in liquids, is reported for wave amplitudes larger than that typically reported in the literature. Large amplitude waves result in waveform distortion due to the nonlinearity of the medium that generates harmonics and produces asymmetries in the light diffraction pattern. For standing waves with amplitudes above a threshold value, subharmonics are generated in addition to the harmonics and produce additional diffraction orders of the incident light. With increasing drive amplitude above the threshold a cascade of period-doubling subharmonics are generated, terminating in a region characterized by a random, incoherent (chaotic) diffraction pattern. To explain the experimental results a toy model is introduced, which is derived from traveling wave solutions of the nonlinear wave equation corresponding to the fundamental and second harmonic standing waves. The toy model reduces the nonlinear partial differential equation to a mathematically more tractable nonlinear ordinary differential equation. The model predicts the experimentally observed cascade of period-doubling subharmonics terminating in chaos that occurs with increasing drive amplitudes above the threshold value. The calculated threshold amplitude is consistent with the value estimated from the experimental data.

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

Modeling spatially localized photonic nanojets from phase diffraction gratings

NASA Astrophysics Data System (ADS)

Geints, Yu. E.; Zemlyanov, A. A.

2016-04-01

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 diffraction grating rulings.

Speckle in the diffraction patterns of Hendricks-Teller and icosahedral glass models

NASA Technical Reports Server (NTRS)

Garg, Anupam; Levine, Dov

1988-01-01

It is shown that the X-ray diffraction patterns from the Hendricks-Teller model for layered systems and the icosahedral glass models for the icosahedral phases show large fluctuations between nearby scattering wave vectors and from sample to sample, that are quite analogous to laser speckle. The statistics of these fluctuations are studied analytically for the first model and via computer simulations for the second. The observability of these effects is discussed briefly.

Structure of Se-Te glasses studied using neutron, X-ray diffraction and reverse Monte Carlo modelling

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

Itoh, Keiji, E-mail: itoh@okayama-u.ac.jp; Research Reactor Institute, Kyoto University, Kumatori, Osaka 590-0494

Pulsed neutron diffraction and synchrotron X-ray diffraction measurements were performed on Se{sub 100-x}Te{sub x} bulk glasses with x=10, 20, 30 and 40. The coordination numbers obtained from the diffraction results demonstrate that Se and Te atoms are twofold coordinated and the glass structure is formed by the chain network. The three-dimensional structure model for Se{sub 60}Te{sub 40} glass obtained by using reverse Monte Carlo modelling shows that the alternating arrangements of Se and Te atoms compose the major part of the chain clusters but several other fragments such as Se{sub n} chains and Te-Te dimers are also present in largemore » numbers. The chain clusters have geometrically disordered forms and the interchain atomic order is different from those in the crystal structures of trigonal Se and trigonal Te. - Graphical abstract: Coordination environment in Se{sub 60}Te{sub 40} glass.« less

Numerical modelling of a fibre reflection filter based on a metal–dielectric diffraction structure with an increased optical damage threshold

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

Terentyev, V S; Simonov, V A

2016-02-28

Numerical modelling demonstrates the possibility of fabricating an all-fibre multibeam two-mirror reflection interferometer based on a metal–dielectric diffraction structure in its front mirror. The calculations were performed using eigenmodes of a double-clad single-mode fibre. The calculation results indicate that, using a metallic layer in the structure of the front mirror of such an interferometer and a diffraction effect, one can reduce the Ohmic loss by a factor of several tens in comparison with a continuous thin metallic film. (laser crystals and braggg ratings)

Diffractive element in extreme-UV lithography condenser

DOEpatents

Sweatt, William C.; Ray-Chaudhuri, Avijit

2001-01-01

Condensers having a mirror with a diffraction grating in projection lithography using extreme ultra-violet significantly enhances critical dimension control. The diffraction grating has the effect of smoothing the illumination at the camera's entrance pupil with minimum light loss. Modeling suggests that critical dimension control for 100 nm features can be improved from 3 nm to less than about 0.5 nm.

Diffractive element in extreme-UV lithography condenser

DOEpatents

Sweatt, William C.; Ray-Chaudhurl, Avijit K.

2000-01-01

Condensers having a mirror with a diffraction grating in projection lithography using extreme ultra-violet significantly enhances critical dimension control. The diffraction grating has the effect of smoothing the illumination at the camera's entrance pupil with minimum light loss. Modeling suggests that critical dimension control for 100 nm features can be improved from 3 nm to less than about 0.5 nm.

Fourier optics of constant-thickness three-dimensional objects on the basis of diffraction models

NASA Astrophysics Data System (ADS)

Chugui, Yu. V.

2017-09-01

Results of investigations of diffraction phenomena on constant-thickness three-dimensional objects with flat inner surfaces (thick plates) are summarized on the basis of our constructive theory of their calculation as applied to dimensional inspection. It is based on diffraction models of 3D objects with the use of equivalent diaphragms (distributions), which allow the Kirchhoff-Fresnel approximation to be effectively used. In contrast to available rigorous and approximate methods, the present approach does not require cumbersome calculations; it is a clearly arranged method, which ensures sufficient accuracy for engineering applications. It is found that the fundamental diffraction parameter for 3D objects of constant thickness d is the critical diffraction angle {θ _{cr}} = √ {λ /d} at which the effect of three-dimensionality on the spectrum of the 3D object becomes appreciable. Calculated Fraunhofer diffraction patterns (spectra) and images of constant-thickness 3D objects with absolutely absorbing, absolutely reflecting, and gray internal faces are presented. It is demonstrated that selection of 3D object fragments can be performed by choosing an appropriate configuration of the wave illuminating the object (plane normal or inclined waves, spherical waves).

Three-Dimensional Model of Holographic Formation of Inhomogeneous PPLC Diffraction Structures

NASA Astrophysics Data System (ADS)

Semkin, A. O.; Sharangovich, S. N.

2018-05-01

A three-dimensional theoretical model of holographic formation of inhomogeneous diffraction structures in composite photopolymer - liquid crystal materials is presented considering both the nonlinearity of recording and the amplitude-phase inhomogeneity of the recording light field. Based on the results of numerical simulation, the kinematics of formations of such structures and their spatial profile are investigated.

Simplified model of pinhole imaging for quantifying systematic errors in image shape

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

Benedetti, Laura Robin; Izumi, N.; Khan, S. F.

In this paper, we examine systematic errors in x-ray imaging by pinhole optics for quantifying uncertainties in the measurement of convergence and asymmetry in inertial confinement fusion implosions. We present a quantitative model for the total resolution of a pinhole optic with an imaging detector that more effectively describes the effect of diffraction than models that treat geometry and diffraction as independent. This model can be used to predict loss of shape detail due to imaging across the transition from geometric to diffractive optics. We find that fractional error in observable shapes is proportional to the total resolution element wemore » present and inversely proportional to the length scale of the asymmetry being observed. Finally, we have experimentally validated our results by imaging a single object with differently sized pinholes and with different magnifications.« less

Simplified model of pinhole imaging for quantifying systematic errors in image shape

DOE PAGES

Benedetti, Laura Robin; Izumi, N.; Khan, S. F.; ...

2017-10-30

In this paper, we examine systematic errors in x-ray imaging by pinhole optics for quantifying uncertainties in the measurement of convergence and asymmetry in inertial confinement fusion implosions. We present a quantitative model for the total resolution of a pinhole optic with an imaging detector that more effectively describes the effect of diffraction than models that treat geometry and diffraction as independent. This model can be used to predict loss of shape detail due to imaging across the transition from geometric to diffractive optics. We find that fractional error in observable shapes is proportional to the total resolution element wemore » present and inversely proportional to the length scale of the asymmetry being observed. Finally, we have experimentally validated our results by imaging a single object with differently sized pinholes and with different magnifications.« 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.

Diffraction of cosine-Gaussian-correlated Schell-model beams.

PubMed

Pan, Liuzhan; Ding, Chaoliang; Wang, Haixia

2014-05-19

The expression of spectral density of cosine-Gaussian-correlated Schell-model (CGSM) beams diffracted by an aperture is derived, and used to study the changes in the spectral density distribution of CGSM beams upon propagation, where the effect of aperture diffraction is emphasized. It is shown that, comparing with that of GSM beams, the spectral density distribution of CGSM beams diffracted by an aperture has dip and shows dark hollow intensity distribution when the order-parameter n is big enough. The central intensity increases with increasing truncation parameter of aperture. The comparative study of spectral density distributions of CGSM beams with aperture and that of without aperture is performed. Furthermore, the effect of order-parameter n and spatial coherence of CGSM beams on the spectral density distribution is discussed in detail. The results obtained may be useful in optical particulate manipulation.

Influence of neutron irradiation on the microstructure of nuclear graphite: An X-ray diffraction study

NASA Astrophysics Data System (ADS)

Zhou, Z.; Bouwman, W. G.; Schut, H.; van Staveren, T. O.; Heijna, M. C. R.; Pappas, C.

2017-04-01

Neutron irradiation effects on the microstructure of nuclear graphite have been investigated by X-ray diffraction on virgin and low doses (∼ 1.3 and ∼ 2.2 dpa), high temperature (750° C) irradiated samples. The diffraction patterns were interpreted using a model, which takes into account the turbostratic disorder. Besides the lattice constants, the model introduces two distinct coherent lengths in the c-axis and the basal plane, that characterise the volumes from which X-rays are scattered coherently. The methodology used in this work allows to quantify the effect of irradiation damage on the microstructure of nuclear graphite seen by X-ray diffraction. The results show that the changes of the deduced structural parameters are in agreement with previous observations from electron microscopy, but not directly related to macroscopic changes.

Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations.

PubMed

Martineau, Charlotte; Allix, Mathieu; Suchomel, Matthew R; Porcher, Florence; Vivet, François; Legein, Christophe; Body, Monique; Massiot, Dominique; Taulelle, Francis; Fayon, Franck

2016-10-04

The room temperature structure of Ba 5 AlF 13 has been investigated by coupling electron, synchrotron and neutron powder diffraction, solid-state high-resolution NMR ( 19 F and 27 Al) and first principles calculations. An initial structural model has been obtained from electron and synchrotron powder diffraction data, and its main features have been confirmed by one- and two-dimensional NMR measurements. However, DFT GIPAW calculations of the 19 F isotropic shieldings revealed an inaccurate location of one fluorine site (F3, site 8a), which exhibited unusual long F-Ba distances. The atomic arrangement was reinvestigated using neutron powder diffraction data. Subsequent Fourier maps showed that this fluorine atom occupies a crystallographic site of lower symmetry (32e) with partial occupancy (25%). GIPAW computations of the NMR parameters validate the refined structural model, ruling out the presence of local static disorder and indicating that the partial occupancy of this F site reflects a local motional process. Visualisation of the dynamic process was then obtained from the Rietveld refinement of neutron diffraction data using an anharmonic description of the displacement parameters to account for the thermal motion of the mobile fluorine. The whole ensemble of powder diffraction and NMR data, coupled with first principles calculations, allowed drawing an accurate structural model of Ba 5 AlF 13 , including site-specific dynamical disorder in the fluorine sub-network.

NMR crystallography of α-poly(L-lactide).

PubMed

Pawlak, Tomasz; Jaworska, Magdalena; Potrzebowski, Marek J

2013-03-07

A complementary approach that combines NMR measurements, analysis of X-ray and neutron powder diffraction data and advanced quantum mechanical calculations was employed to study the α-polymorph of L-polylactide. Such a strategy, which is known as NMR crystallography, to the best of our knowledge, is used here for the first time for the fine refinement of the crystal structure of a synthetic polymer. The GIPAW method was used to compute the NMR shielding parameters for the different models, which included the α-PLLA structure obtained by 2-dimensional wide-angle X-ray diffraction (WAXD) at -150 °C (model M1) and at 25 °C (model M2), neutron diffraction (WAND) measurements (model M3) and the fully optimized geometry of the PLLA chains in the unit cell with defined size (model M4). The influence of changes in the chain conformation on the (13)C σ(ii) NMR shielding parameters is shown. The correlation between the σ(ii) and δ(ii) values for the M1-M4 models revealed that the M4 model provided the best fit. Moreover, a comparison of the experimental (13)C NMR spectra with the spectra calculated using the M1-M4 models strongly supports the data for the M4 model. The GIPAW method, via verification using NMR measurements, was shown to be capable of the fine refinement of the crystal structures of polymers when coarse X-ray diffraction data for powdered samples are available.

Excitation of phonons in medium-energy electron diffraction

NASA Astrophysics Data System (ADS)

Alvarez, M. A. Vicente; Ascolani, H.; Zampieri, G.

1996-03-01

The ``elastic'' backscattering of electrons from crystalline surfaces presents two regimes: a low-energy regime, in which the characteristic low-energy electron diffraction (LEED) pattern is observed, and a medium-energy regime, in which the diffraction pattern is similar to those observed in x-ray photoemission diffraction (XPD) and Auger electron diffraction (AED) experiments. We present a model for the electron scattering which, including the vibrational degrees of freedom of the crystal, contains both regimes and explains the passage from one regime to the other. Our model is based on a separation of the electron and atomic motions (adiabatic approximation) and on a cluster-type formulation of the multiple scattering of the electron. The inelastic scattering events (excitation and/or absorption of phonons) are treated as coherent processes and no break of the phase relation between the incident and the exit paths of the electron is assumed. The LEED and the medium-energy electron diffraction regimes appear naturally in this model as the limit cases of completely elastic scattering and of inelastic scattering with excitation and/or absorption of multiple phonons. Intensity patterns calculated with this model are in very good agreement with recent experiments of electron scattering on Cu(001) at low and medium energies. We show that there is a correspondence between the type of intensity pattern and the mean number of phonons excited and/or absorbed during the scattering: a LEED-like pattern is observed when this mean number is less than 2, LEED-like and XPD/AED-like features coexist when this number is 3-4, and a XPD/AED-like pattern is observed when this number is greater than 5-6.

Identification of the Structure Model of the Si(111)-(5×2)-Au Surface

NASA Astrophysics Data System (ADS)

Shirasawa, Tetsuroh; Voegeli, Wolfgang; Nojima, Takehiro; Iwasawa, Yusaku; Yamaguchi, Yudai; Takahashi, Toshio

2014-10-01

The atomic structure of the Si(111)-(5×2)-Au surface, a periodic gold chain on the silicon surface, has been a long-debated issue in surface science. The recent three candidates, the so-called Erwin-Barke-Himpsel (EBH) model [S. C. Erwin, I. Barke, and F. J. Himpsel, Phys. Rev. B 80, 155409 (2009)], the Abukawa-Nishigaya (AN) model [T. Abukawa and Y. Nishigaya, Phys. Rev. Lett. 110, 036102 (2013)], and the Kwon-Kang (KK) model [S. G. Kwon and M. H. Kang, Phys. Rev. Lett. 113, 086101 (2014)] that has one additional Au atom than the EBH model are tested by surface x-ray diffraction data. A two-dimensional Patterson map constructed from the in-plane diffraction intensities rejects the AN model and prefers the KK model over the EBH model. On the basis of the arrangement of Au obtained from the Patterson map, all the reconstructed Si atoms, such as the so-called honeycomb chain structure, are directly imaged out by utilizing a holographic method. The KK model reproduces out-of-plane diffraction data as well.

An instrument for in situ time-resolved X-ray imaging and diffraction of laser powder bed fusion additive manufacturing processes

NASA Astrophysics Data System (ADS)

Calta, Nicholas P.; Wang, Jenny; Kiss, Andrew M.; Martin, Aiden A.; Depond, Philip J.; Guss, Gabriel M.; Thampy, Vivek; Fong, Anthony Y.; Weker, Johanna Nelson; Stone, Kevin H.; Tassone, Christopher J.; Kramer, Matthew J.; Toney, Michael F.; Van Buuren, Anthony; Matthews, Manyalibo J.

2018-05-01

In situ X-ray-based measurements of the laser powder bed fusion (LPBF) additive manufacturing process produce unique data for model validation and improved process understanding. Synchrotron X-ray imaging and diffraction provide high resolution, bulk sensitive information with sufficient sampling rates to probe melt pool dynamics as well as phase and microstructure evolution. Here, we describe a laboratory-scale LPBF test bed designed to accommodate diffraction and imaging experiments at a synchrotron X-ray source during LPBF operation. We also present experimental results using Ti-6Al-4V, a widely used aerospace alloy, as a model system. Both imaging and diffraction experiments were carried out at the Stanford Synchrotron Radiation Lightsource. Melt pool dynamics were imaged at frame rates up to 4 kHz with a ˜1.1 μm effective pixel size and revealed the formation of keyhole pores along the melt track due to vapor recoil forces. Diffraction experiments at sampling rates of 1 kHz captured phase evolution and lattice contraction during the rapid cooling present in LPBF within a ˜50 × 100 μm area. We also discuss the utility of these measurements for model validation and process improvement.

Measurement of the diffractive structure function in deep inelastic scattering at HERA

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.; Geitz, G.; Grothe, M.; Hartmann, H.; Heinloth, H.; Hilger, E.; Jakob, H.-P.; Katz, U. F.; Mari, S. M.; Mass, A.; Mengel, S.; Mollen, J.; Paul, E.; 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-Zarębska, E.; Suszycki, L.; Zając, 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.; 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.; 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.; 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.; Zhang, Y.; 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.; Hubbard, B.; Lockman, W.; Rahn, J. T.; Sadrozinski, H. F.-W.; Seiden, A.; 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.; 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.; Charchula, K.; Ciborowski, J.; Gajewski, J.; Grzelak, G.; Kasprzak, 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.

1995-12-01

This paper presents an analysis of the inclusive properties of diffractive deep inelastic scattering events produced in ep interactions at HERA. The events are characterised by a rapidity gap between the outgoing proton system and the remaining hadronic system. Inclusive distributions are presented and compared with Monte Carlo models for diffractive processes. The data are consistent with models where the pomeron structure function has a hard and a soft contribution. The diffractive structure function is measured as a function of x ℙ, the momentum fraction lost by the proton, of β, the momentum fraction of the struck quark with respect to x ℙ, and of Q 2 in the range 6.3·10-4< x ℙ <10-2, 0.1<β<0.8 and 8< Q 2<100 GeV2. The dependence is consistent with the form x ℙ where a=1.30±0.08(stat) {-0.14/+0.08} (sys) in all bins of β and Q 2. In the measured Q 2 range, the diffractive structure function approximately scales with Q 2 at fixed β. In an Ingelman-Schlein type model, where commonly used pomeron flux factor normalisations are assumed, it is found that the quarks within the pomeron do not saturate the momentum sum rule.

An instrument for in situ time-resolved X-ray imaging and diffraction of laser powder bed fusion additive manufacturing processes.

PubMed

Calta, Nicholas P; Wang, Jenny; Kiss, Andrew M; Martin, Aiden A; Depond, Philip J; Guss, Gabriel M; Thampy, Vivek; Fong, Anthony Y; Weker, Johanna Nelson; Stone, Kevin H; Tassone, Christopher J; Kramer, Matthew J; Toney, Michael F; Van Buuren, Anthony; Matthews, Manyalibo J

2018-05-01

In situ X-ray-based measurements of the laser powder bed fusion (LPBF) additive manufacturing process produce unique data for model validation and improved process understanding. Synchrotron X-ray imaging and diffraction provide high resolution, bulk sensitive information with sufficient sampling rates to probe melt pool dynamics as well as phase and microstructure evolution. Here, we describe a laboratory-scale LPBF test bed designed to accommodate diffraction and imaging experiments at a synchrotron X-ray source during LPBF operation. We also present experimental results using Ti-6Al-4V, a widely used aerospace alloy, as a model system. Both imaging and diffraction experiments were carried out at the Stanford Synchrotron Radiation Lightsource. Melt pool dynamics were imaged at frame rates up to 4 kHz with a ∼1.1 μm effective pixel size and revealed the formation of keyhole pores along the melt track due to vapor recoil forces. Diffraction experiments at sampling rates of 1 kHz captured phase evolution and lattice contraction during the rapid cooling present in LPBF within a ∼50 × 100 μm area. We also discuss the utility of these measurements for model validation and process improvement.

Empirically testing vaterite structural models using neutron diffraction and thermal analysis

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

Chakoumakos, Bryan C.; Pracheil, Brenda M.; Koenigs, Ryan

Otoliths, calcium carbonate (CaCO 3) ear bones, are among the most commonly used age and growth structures of fishes. Most fish otoliths are comprised of the most dense CaCO 3 polymorph, aragonite. Sturgeon otoliths, in contrast, have been characterized as the rare and structurally enigmatic polymorph, vaterite a metastable polymorph of CaCO 3. Vaterite is an important material ranging from biomedical to personal care applications although its crystal structure is highly debated. We characterized the structure of sturgeon otoliths using thermal analysis and neutron powder diffraction, which is used non-destructively. We confirmed that while sturgeon otoliths are primarily composed ofmore » vaterite, they also contain the denser CaCO 3 polymorph, calcite. For the vaterite fraction, neutron diffraction data provide enhanced discrimination of the carbonate group compared to x-ray diffraction data, owing to the different relative neutron scattering lengths, and thus offer the opportunity to uniquely test the more than one dozen crystal structural models that have been proposed for vaterite. Of those, space group P6 522 model, a = 7.1443(4)Å , c = 25.350(4)Å , V = 1121.5(2)Å 3 provides the best fit to the neutron powder diffraction data, and allows for a structure refinement using rigid carbonate groups.« less

An instrument for in situ time-resolved X-ray imaging and diffraction of laser powder bed fusion additive manufacturing processes

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

Calta, Nicholas P.; Wang, Jenny; Kiss, Andrew M.

In situ X-ray-based measurements of the laser powder bed fusion (LPBF) additive manufacturing process produce unique data for model validation and improved process understanding. Synchrotron X-ray imaging and diffraction provide high resolution, bulk sensitive information with sufficient sampling rates to probe melt pool dynamics as well as phase and microstructure evolution. Here, we describe a laboratory-scale LPBF test bed designed to accommodate diffraction and imaging experiments at a synchrotron X-ray source during LPBF operation. We also present experimental results using Ti-6Al-4V, a widely used aerospace alloy, as a model system. Both imaging and diffraction experiments were carried out at themore » Stanford Synchrotron Radiation Lightsource. Melt pool dynamics were imaged at frame rates up to 4 kHz with a ~1.1 μm effective pixel size and revealed the formation of keyhole pores along the melt track due to vapor recoil forces. Diffraction experiments at sampling rates of 1 kHz captured phase evolution and lattice contraction during the rapid cooling present in LPBF within a ~50 × 100 μm area. In conclusion, we also discuss the utility of these measurements for model validation and process improvement.« less

Empirically testing vaterite structural models using neutron diffraction and thermal analysis

DOE PAGES

Chakoumakos, Bryan C.; Pracheil, Brenda M.; Koenigs, Ryan; ...

2016-11-18

Otoliths, calcium carbonate (CaCO 3) ear bones, are among the most commonly used age and growth structures of fishes. Most fish otoliths are comprised of the most dense CaCO 3 polymorph, aragonite. Sturgeon otoliths, in contrast, have been characterized as the rare and structurally enigmatic polymorph, vaterite a metastable polymorph of CaCO 3. Vaterite is an important material ranging from biomedical to personal care applications although its crystal structure is highly debated. We characterized the structure of sturgeon otoliths using thermal analysis and neutron powder diffraction, which is used non-destructively. We confirmed that while sturgeon otoliths are primarily composed ofmore » vaterite, they also contain the denser CaCO 3 polymorph, calcite. For the vaterite fraction, neutron diffraction data provide enhanced discrimination of the carbonate group compared to x-ray diffraction data, owing to the different relative neutron scattering lengths, and thus offer the opportunity to uniquely test the more than one dozen crystal structural models that have been proposed for vaterite. Of those, space group P6 522 model, a = 7.1443(4)Å , c = 25.350(4)Å , V = 1121.5(2)Å 3 provides the best fit to the neutron powder diffraction data, and allows for a structure refinement using rigid carbonate groups.« less

An instrument for in situ time-resolved X-ray imaging and diffraction of laser powder bed fusion additive manufacturing processes

DOE PAGES

Calta, Nicholas P.; Wang, Jenny; Kiss, Andrew M.; ...

2018-05-01

In situ X-ray-based measurements of the laser powder bed fusion (LPBF) additive manufacturing process produce unique data for model validation and improved process understanding. Synchrotron X-ray imaging and diffraction provide high resolution, bulk sensitive information with sufficient sampling rates to probe melt pool dynamics as well as phase and microstructure evolution. Here, we describe a laboratory-scale LPBF test bed designed to accommodate diffraction and imaging experiments at a synchrotron X-ray source during LPBF operation. We also present experimental results using Ti-6Al-4V, a widely used aerospace alloy, as a model system. Both imaging and diffraction experiments were carried out at themore » Stanford Synchrotron Radiation Lightsource. Melt pool dynamics were imaged at frame rates up to 4 kHz with a ~1.1 μm effective pixel size and revealed the formation of keyhole pores along the melt track due to vapor recoil forces. Diffraction experiments at sampling rates of 1 kHz captured phase evolution and lattice contraction during the rapid cooling present in LPBF within a ~50 × 100 μm area. In conclusion, we also discuss the utility of these measurements for model validation and process improvement.« less

Modeling laser beam diffraction and propagation by the mode-expansion method.

PubMed

Snyder, James J

2007-08-01

In the mode-expansion method for modeling propagation of a diffracted beam, the beam at the aperture can be expanded as a weighted set of orthogonal modes. The parameters of the expansion modes are chosen to maximize the weighting coefficient of the lowest-order mode. As the beam propagates, its field distribution can be reconstructed from the set of weighting coefficients and the Gouy phase of the lowest-order mode. We have developed a simple procedure to implement the mode-expansion method for propagation through an arbitrary ABCD matrix, and we have demonstrated that it is accurate in comparison with direct calculations of diffraction integrals and much faster.

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

Jenkovszky, L. L., E-mail: jenk@bitp.kiev.ua; Kuprash, O. E., E-mail: oleg.kuprash@desy.de; Orava, R., E-mail: risto.orava@cern.ch

The cross sections for single and double diffraction dissociation at low missing masses are calculated for the LHC energies on the basis of the dual (Regge) model under the assumption of a dominant contribution of the exchange of the Pomeron Regge pole. The model reproduces the rich resonance structure in the region of low missing masses M{sub x}. Diffractively excited states lie on the nucleon trajectory M{sub x} supplemented with the isolated Roper resonance. Detailed predictions for the squared momentum transfer and missing-mass dependence of the differential and integrated single and double diffraction dissociation in the kinematical range of presentmore » and future LHC measurements are given.« less

Structure resolution by electron diffraction tomography of the complex layered iron-rich Fe-2234-type Sr{sub 5}Fe{sub 6}O{sub 15.4}

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

Lepoittevin, Christophe, E-mail: christophe.lepoittevin@neel.cnrs.fr

2016-10-15

The crystal structure of the strontium ferrite Sr{sub 5}Fe{sub 6}O{sub 15.4}, was solved by direct methods on electron diffraction tomography data acquired on a transmission electron microscope. The refined cell parameters are a=27.4047(3) Å, b=5.48590(7) Å and c=42.7442(4) Å in Fm2m symmetry. Its structure is built up from the intergrowth sequence between a quadruple perovskite-type layer with a complex rock-salt (RS)-type block. In the latter iron atoms are found in two different environments : tetragonal pyramid and tetrahedron. The structural model was refined by Rietveld method based on the powder X-ray diffraction pattern. - Highlights: • Complex structure of Sr{submore » 5}Fe{sub 6}O{sub 15.4} solved by electron diffraction tomography. • Observed Fourier maps allow determining missing oxygen atoms in the structure. • Structural model refined from powder X-ray diffraction data. • Intergrowth between quadruple perovskite layer with double rock-salt-type layer.« less

Imperfection and radiation damage in protein crystals studied with coherent radiation

PubMed Central

Nave, Colin; Sutton, Geoff; Evans, Gwyndaf; Owen, Robin; Rau, Christoph; Robinson, Ian; Stuart, David Ian

2016-01-01

Fringes and speckles occur within diffraction spots when a crystal is illuminated with coherent radiation during X-ray diffraction. The additional information in these features provides insight into the imperfections in the crystal at the sub-micrometre scale. In addition, these features can provide more accurate intensity measurements (e.g. by model-based profile fitting), detwinning (by distinguishing the various components), phasing (by exploiting sampling of the molecular transform) and refinement (by distinguishing regions with different unit-cell parameters). In order to exploit these potential benefits, the features due to coherent diffraction have to be recorded and any change due to radiation damage properly modelled. Initial results from recording coherent diffraction at cryotemperatures from polyhedrin crystals of approximately 2 µm in size are described. These measurements allowed information about the type of crystal imperfections to be obtained at the sub-micrometre level, together with the changes due to radiation damage. PMID:26698068

Separation and imaging diffractions by a sparsity-promoting model and subspace trust-region algorithm

NASA Astrophysics Data System (ADS)

Yu, Caixia; Zhao, Jingtao; Wang, Yanfei; Wang, Chengxiang; Geng, Weifeng

2017-03-01

The small-scale geologic inhomogeneities or discontinuities, such as tiny faults, cavities or fractures, generally have spatial scales comparable to or even smaller than the seismic wavelength. Therefore, the seismic responses of these objects are coded in diffractions and an attempt to high-resolution imaging can be made if we can appropriately image them. As the amplitudes of reflections can be several orders of magnitude larger than those of diffractions, one of the key problems of diffraction imaging is to suppress reflections and at the same time to preserve diffractions. A sparsity-promoting method for separating diffractions in the common-offset domain is proposed that uses the Kirchhoff integral formula to enforce the sparsity of diffractions and the linear Radon transform to formulate reflections. A subspace trust-region algorithm that can provide globally convergent solutions is employed for solving this large-scale computation problem. The method not only allows for separation of diffractions in the case of interfering events but also ensures a high fidelity of the separated diffractions. Numerical experiment and field application demonstrate the good performance of the proposed method in imaging the small-scale geological features related to the migration channel and storage spaces of carbonate reservoirs.

Measurement of inelastic, single- and double-diffraction cross sections in proton-proton collisions at the LHC with ALICE.

PubMed

Abelev, B; Adam, J; Adamová, D; Adare, A M; Aggarwal, M M; Aglieri Rinella, G; Agocs, A G; Agostinelli, A; Aguilar Salazar, S; Ahammed, Z; Ahmad Masoodi, A; Ahmad, N; Ahn, S A; Ahn, S U; Akindinov, A; Aleksandrov, D; Alessandro, B; Alfaro Molina, R; Alici, A; Alkin, A; Almaráz Aviña, E; Alme, J; Alt, T; Altini, V; Altinpinar, S; Altsybeev, I; Andrei, C; Andronic, A; Anguelov, V; Anielski, J; Anson, C; Antičić, T; Antinori, F; Antonioli, P; Aphecetche, L; Appelshäuser, H; Arbor, N; Arcelli, S; Arend, A; Armesto, N; Arnaldi, R; Aronsson, T; Arsene, I C; Arslandok, M; Asryan, A; Augustinus, A; Averbeck, R; Awes, T C; Äystö, J; Azmi, M D; Bach, M; Badalà, A; Baek, Y W; Bailhache, R; Bala, R; Baldini Ferroli, R; Baldisseri, A; Baldit, A; Baltasar Dos Santos Pedrosa, F; Bán, J; Baral, R C; Barbera, R; Barile, F; Barnaföldi, G G; Barnby, L S; Barret, V; Bartke, J; Basile, M; Bastid, N; Basu, S; Bathen, B; Batigne, G; Batyunya, B; Baumann, C; Bearden, I G; Beck, H; Behera, N K; Belikov, I; Bellini, F; 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Chapeland, S; Charvet, J L; Chattopadhyay, S; Chattopadhyay, S; Chawla, I; Cherney, M; Cheshkov, C; Cheynis, B; Chibante Barroso, V; Chinellato, D D; Chochula, P; Chojnacki, M; Choudhury, S; Christakoglou, P; Christensen, C H; Christiansen, P; Chujo, T; Chung, S U; Cicalo, C; Cifarelli, L; Cindolo, F; Cleymans, J; Coccetti, F; Colamaria, F; Colella, D; Conesa Balbastre, G; Conesa Del Valle, Z; Constantin, P; Contin, G; Contreras, J G; Cormier, T M; Corrales Morales, Y; Cortese, P; Cortés Maldonado, I; Cosentino, M R; Costa, F; Cotallo, M E; Crescio, E; Crochet, P; Cruz Alaniz, E; Cuautle, E; Cunqueiro, L; Dainese, A; Dalsgaard, H H; Danu, A; Das, D; Das, K; Das, I; Dash, S; Dash, A; De, S; de Barros, G O V; De Caro, A; de Cataldo, G; de Cuveland, J; De Falco, A; De Gruttola, D; Delagrange, H; Deloff, A; Demanov, V; De Marco, N; Dénes, E; De Pasquale, S; Deppman, A; D Erasmo, G; de Rooij, R; Diaz Corchero, M A; Di Bari, D; Dietel, T; Di Giglio, C; Di Liberto, S; Di Mauro, A; Di Nezza, P; Divià, R; Djuvsland, Ø; Dobrin, A; Dobrowolski, T; Domínguez, I; Dönigus, B; Dordic, O; Driga, O; Dubey, A K; Dubla, A; Ducroux, L; Dupieux, P; Dutta Majumdar, M R; Dutta Majumdar, A K; Elia, D; Emschermann, D; Engel, H; Erazmus, B; Erdal, H A; Espagnon, B; Estienne, M; Esumi, S; Evans, D; Eyyubova, G; Fabris, D; Faivre, J; Falchieri, D; Fantoni, A; Fasel, M; Fearick, R; Fedunov, A; Fehlker, D; Feldkamp, L; Felea, D; Fenton-Olsen, B; Feofilov, G; Fernández Téllez, A; Ferretti, A; Ferretti, R; Festanti, A; Figiel, J; Figueredo, M A S; Filchagin, S; Finogeev, D; Fionda, F M; Fiore, E M; Floris, M; Foertsch, S; Foka, P; Fokin, S; Fragiacomo, E; Francescon, A; Frankenfeld, U; Fuchs, U; Furget, C; Fusco Girard, M; Gaardhøje, J J; Gagliardi, M; Gago, A; Gallio, M; Gangadharan, D R; Ganoti, P; Garabatos, C; Garcia-Solis, E; Garishvili, I; Gerhard, J; Germain, M; Geuna, C; Gheata, M; Gheata, A; Ghidini, B; Ghosh, P; Gianotti, P; Girard, M R; Giubellino, P; Gladysz-Dziadus, E; Glässel, P; Gomez, R; Ferreiro, E G; González-Trueba, L H; González-Zamora, P; Gorbunov, S; Goswami, A; Gotovac, S; Grabski, V; Graczykowski, L K; Grajcarek, R; Grelli, A; Grigoras, C; Grigoras, A; Grigoriev, V; Grigoryan, S; Grigoryan, A; Grinyov, B; Grion, N; Gros, P; Grosse-Oetringhaus, J F; Grossiord, J-Y; Grosso, R; Guber, F; Guernane, R; Guerra Gutierrez, C; Guerzoni, B; Guilbaud, M; Gulbrandsen, K; Gunji, T; Gupta, A; Gupta, R; Gutbrod, H; Haaland, Ø; Hadjidakis, C; Haiduc, M; Hamagaki, H; Hamar, G; Han, B H; Hanratty, L D; Hansen, A; Harmanová-Tóthová, Z; Harris, J W; Hartig, M; Hasegan, D; Hatzifotiadou, D; Hayrapetyan, A; Heckel, S T; Heide, M; Helstrup, H; Herghelegiu, A; Herrera Corral, G; Herrmann, N; Hess, B A; Hetland, K F; Hicks, B; Hille, P T; Hippolyte, B; Horaguchi, T; Hori, Y; Hristov, P; Hřivnáčová, I; Huang, M; Humanic, T J; Hwang, D S; Ichou, R; Ilkaev, R; Ilkiv, I; Inaba, M; Incani, E; Innocenti, P G; Innocenti, G M; Ippolitov, M; Irfan, M; Ivan, C; Ivanov, A; Ivanov, M; Ivanov, V; Ivanytskyi, O; Jachołkowski, A; Jacobs, P M; Jang, H J; Janik, R; Janik, M A; Jayarathna, P H S Y; Jena, S; Jha, D M; Jimenez Bustamante, R T; Jirden, L; Jones, P G; Jung, H; Jusko, A; Kaidalov, A B; Kakoyan, V; Kalcher, S; Kaliňák, P; Kalliokoski, T; Kalweit, A; Kang, J H; Kaplin, V; Karasu Uysal, A; Karavichev, O; Karavicheva, T; Karpechev, E; Kazantsev, A; Kebschull, U; Keidel, R; Khan, P; Khan, S A; Khan, M M; Khanzadeev, A; Kharlov, Y; Kileng, B; Kim, S; Kim, B; Kim, T; Kim, D J; Kim, D W; Kim, J H; Kim, J S; Kim, M; Kim, M; Kirsch, S; Kisel, I; Kiselev, S; Kisiel, A; Klay, J L; Klein, J; Klein-Bösing, C; Kliemant, M; Kluge, A; Knichel, M L; Knospe, A G; Koch, K; Köhler, M K; Kollegger, T; Kolojvari, A; Kondratiev, V; Kondratyeva, N; Konevskikh, A; Korneev, A; Kour, R; Kowalski, M; Kox, S; Koyithatta Meethaleveedu, G; Kral, J; Králik, I; Kramer, F; Kraus, I; Krawutschke, T; Krelina, M; Kretz, M; Krivda, M; Krizek, F; Krus, M; Kryshen, E; Krzewicki, M; Kucheriaev, Y; Kugathasan, T; Kuhn, C; Kuijer, P G; Kulakov, I; Kumar, J; Kurashvili, P; Kurepin, A B; Kurepin, A; Kuryakin, A; Kushpil, V; Kushpil, S; Kvaerno, H; Kweon, M J; Kwon, Y; Ladrón de Guevara, P; Lakomov, I; Langoy, R; La Pointe, S L; Lara, C; Lardeux, A; La Rocca, P; Lea, R; Le Bornec, Y; Lechman, M; Lee, S C; Lee, G R; Lee, K S; Lefèvre, F; Lehnert, J; Lenhardt, M; Lenti, V; León, H; Leoncino, M; León Monzón, I; León Vargas, H; Lévai, P; Lien, J; Lietava, R; Lindal, S; Lindenstruth, V; Lippmann, C; Lisa, M A; Liu, L; Loggins, V R; Loginov, V; Lohn, S; Lohner, D; Loizides, C; Loo, K K; Lopez, X; López Torres, E; Løvhøiden, G; Lu, X-G; Luettig, P; Lunardon, M; Luo, J; Luparello, G; Luquin, L; Luzzi, C; Ma, K; Ma, R; Madagodahettige-Don, D M; Maevskaya, A; Mager, M; Mahapatra, D P; Maire, A; Malaev, M; Maldonado Cervantes, I; Malinina, L; Mal'Kevich, M V D; Malzacher, P; Mamonov, A; Mangotra, L; Manko, V; Manso, F; Manzari, V; Mao, Y; Marchisone, M; Mareš, J; Margagliotti, G V; Margotti, A; Marín, A; Marin Tobon, C A; Markert, C; Marquard, M; Martashvili, I; Martinengo, P; Martínez, M I; Martínez Davalos, A; Martínez García, G; Martynov, Y; Mas, A; Masciocchi, S; Masera, M; Masoni, A; Massacrier, L; Mastroserio, A; Matthews, Z L; Matyja, A; Mayer, C; Mazer, J; Mazzoni, M A; Meddi, F; Menchaca-Rocha, A; Mercado Pérez, J; Meres, M; Miake, Y; Milano, L; Milosevic, J; Mischke, A; Mishra, A N; Miśkowiec, D; Mitu, C; Mlynarz, J; Mohanty, B; Molnar, L; Montaño Zetina, L; Monteno, M; Montes, E; Moon, T; Morando, M; Moreira De Godoy, D A; Moretto, S; Morsch, A; Muccifora, V; Mudnic, E; Muhuri, S; Mukherjee, M; Müller, H; Munhoz, M G; Musa, L; Musso, A; Nandi, B K; Nania, R; Nappi, E; Nattrass, C; Naumov, N P; Navin, S; Nayak, T K; Nazarenko, S; Nazarov, G; Nedosekin, A; Nicassio, M; Niculescu, M; Nielsen, B S; Niida, T; Nikolaev, S; Nikolic, V; Nikulin, S; Nikulin, V; Nilsen, B S; Nilsson, M S; Noferini, F; Nomokonov, P; Nooren, G; Novitzky, N; Nyanin, A; Nyatha, A; Nygaard, C; Nystrand, J; Ochirov, A; Oeschler, H; Oh, S; Oh, S K; Oleniacz, J; Oppedisano, C; Ortiz Velasquez, A; Ortona, G; Oskarsson, A; Ostrowski, P; Otwinowski, J; Oyama, K; Ozawa, K; Pachmayer, Y; Pachr, M; Padilla, F; Pagano, P; Paić, G; Painke, F; Pajares, C; Pal, S K; Palaha, A; Palmeri, A; Papikyan, V; Pappalardo, G S; Park, W J; Passfeld, A; Pastirčák, B; Patalakha, D I; Paticchio, V; Pavlinov, A; Pawlak, T; Peitzmann, T; Pereira Da Costa, H; Pereira De Oliveira Filho, E; Peresunko, D; Pérez Lara, C E; Perez Lezama, E; Perini, D; Perrino, D; Peryt, W; Pesci, A; Peskov, V; Pestov, Y; Petráček, V; Petran, M; Petris, M; Petrov, P; Petrovici, M; Petta, C; Piano, S; Piccotti, A; Pikna, M; Pillot, P; Pinazza, O; Pinsky, L; Pitz, N; Piyarathna, D B; Planinic, M; Płoskoń, M; Pluta, J; Pocheptsov, T; Pochybova, S; Podesta-Lerma, P L M; Poghosyan, M G; Polák, K; Polichtchouk, B; Pop, A; Porteboeuf-Houssais, S; Pospíšil, V; Potukuchi, B; Prasad, S K; Preghenella, R; Prino, F; Pruneau, C A; Pshenichnov, I; Puchagin, S; Puddu, G; Pulvirenti, A; Punin, V; Putiš, M; Putschke, J; Quercigh, E; Qvigstad, H; Rachevski, A; Rademakers, A; Räihä, T S; Rak, J; Rakotozafindrabe, A; Ramello, L; Ramírez Reyes, A; Raniwala, S; Raniwala, R; Räsänen, S S; Rascanu, B T; Rathee, D; Read, K F; Real, J S; Redlich, K; Reichelt, P; Reicher, M; Renfordt, R; Reolon, A R; Reshetin, A; Rettig, F; Revol, J-P; Reygers, K; Riccati, L; Ricci, R A; Richert, T; Richter, M; Riedler, P; Riegler, W; Riggi, F; Rodrigues Fernandes Rabacal, B; Rodríguez Cahuantzi, M; Rodriguez Manso, A; Røed, K; Rohr, D; Röhrich, D; Romita, R; Ronchetti, F; Rosnet, P; Rossegger, S; Rossi, A; Roy, P; Roy, C; Rubio Montero, A J; Rui, R; Russo, R; Ryabinkin, E; Rybicki, A; Sadovsky, S; Šafařík, K; Sahoo, R; Sahu, P K; Saini, J; Sakaguchi, H; Sakai, S; Sakata, D; Salgado, C A; Salzwedel, J; Sambyal, S; Samsonov, V; Sanchez Castro, X; Šándor, L; Sandoval, A; Sano, M; Sano, S; Santo, R; Santoro, R; Sarkamo, J; Scapparone, E; Scarlassara, F; Scharenberg, R P; Schiaua, C; Schicker, R; Schmidt, C; Schmidt, H R; Schreiner, S; Schuchmann, S; Schukraft, J; Schutz, Y; Schwarz, K; Schweda, K; Scioli, G; Scomparin, E; Scott, R; Segato, G; Selyuzhenkov, I; Senyukov, S; Seo, J; Serci, S; Serradilla, E; Sevcenco, A; Shabetai, A; Shabratova, G; Shahoyan, R; Sharma, N; Sharma, S; Rohni, S; Shigaki, K; Shimomura, M; Shtejer, K; Sibiriak, Y; Siciliano, M; Sicking, E; Siddhanta, S; Siemiarczuk, T; Silvermyr, D; Silvestre, C; Simatovic, G; Simonetti, G; Singaraju, R; Singh, R; Singha, S; Singhal, V; Sinha, B C; Sinha, T; Sitar, B; Sitta, M; Skaali, T B; Skjerdal, K; Smakal, R; Smirnov, N; Snellings, R J M; Søgaard, C; Soltz, R; Son, H; Song, M; Song, J; Soos, C; Soramel, F; Sputowska, I; Spyropoulou-Stassinaki, M; Srivastava, B K; Stachel, J; Stan, I; Stan, I; Stefanek, G; Steinpreis, M; Stenlund, E; Steyn, G; Stiller, J H; Stocco, D; Stolpovskiy, M; Strabykin, K; Strmen, P; Suaide, A A P; Subieta Vásquez, M A; Sugitate, T; Suire, C; Sukhorukov, M; Sultanov, R; Šumbera, M; Susa, T; Symons, T J M; 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Weber, M; Wessels, J P; Westerhoff, U; Wiechula, J; Wikne, J; Wilde, M; Wilk, A; Wilk, G; Williams, M C S; Windelband, B; Xaplanteris Karampatsos, L; Yaldo, C G; Yamaguchi, Y; Yang, H; Yang, S; Yasnopolskiy, S; Yi, J; Yin, Z; Yoo, I-K; Yoon, J; Yu, W; Yuan, X; Yushmanov, I; Zaccolo, V; Zach, C; Zampolli, C; Zaporozhets, S; Zarochentsev, A; Závada, P; Zaviyalov, N; Zbroszczyk, H; Zelnicek, P; Zgura, I S; Zhalov, M; Zhang, X; Zhang, H; Zhou, D; Zhou, Y; Zhou, F; Zhu, J; Zhu, J; Zhu, X; Zichichi, A; Zimmermann, A; Zinovjev, G; Zoccarato, Y; Zynovyev, M; Zyzak, M

Measurements of cross sections of inelastic and diffractive processes in proton-proton collisions at LHC energies were carried out with the ALICE detector. The fractions of diffractive processes in inelastic collisions were determined from a study of gaps in charged particle pseudorapidity distributions: for single diffraction (diffractive mass M X <200 GeV/ c 2 ) [Formula: see text], and [Formula: see text], respectively at centre-of-mass energies [Formula: see text]; for double diffraction (for a pseudorapidity gap Δ η >3) σ DD / σ INEL =0.11±0.03,0.12±0.05, and [Formula: see text], respectively at [Formula: see text]. To measure the inelastic cross section, beam properties were determined with van der Meer scans, and, using a simulation of diffraction adjusted to data, the following values were obtained: [Formula: see text] mb at [Formula: see text] and [Formula: see text] at [Formula: see text]. The single- and double-diffractive cross sections were calculated combining relative rates of diffraction with inelastic cross sections. The results are compared to previous measurements at proton-antiproton and proton-proton colliders at lower energies, to measurements by other experiments at the LHC, and to theoretical models.

Influence of seismic diffraction for high-resolution imaging: applications in offshore Malaysia

NASA Astrophysics Data System (ADS)

Bashir, Yasir; Ghosh, Deva Prasad; Sum, Chow Weng

2018-04-01

Small-scale geological discontinuities are not easy to detect and image in seismic data, as these features represent themselves as diffracted rather than reflected waves. However, the combined reflected and diffracted image contains full wave information and is of great value to an interpreter, for instance enabling the identification of faults, fractures, and surfaces in built-up carbonate. Although diffraction imaging has a resolution below the typical seismic wavelength, if the wavelength is much smaller than the width of the discontinuity then interference effects can be ignored, as they would not play a role in generating the seismic diffractions. In this paper, by means of synthetic examples and real data, the potential of diffraction separation for high-resolution seismic imaging is revealed and choosing the best method for preserving diffraction are discussed. We illustrate the accuracy of separating diffractions using the plane-wave destruction (PWD) and dip frequency filtering (DFF) techniques on data from the Sarawak Basin, a carbonate field. PWD is able to preserve the diffraction more intelligently than DFF, which is proven in the results by the model and real data. The final results illustrate the effectiveness of diffraction separation and possible imaging for high-resolution seismic data of small but significant geological features.

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.

An integral equation formulation for the diffraction from convex plates and polyhedra.

PubMed

Asheim, Andreas; Svensson, U Peter

2013-06-01

A formulation of the problem of scattering from obstacles with edges is presented. The formulation is based on decomposing the field into geometrical acoustics, first-order, and multiple-order edge diffraction components. An existing secondary-source model for edge diffraction from finite edges is extended to handle multiple diffraction of all orders. It is shown that the multiple-order diffraction component can be found via the solution to an integral equation formulated on pairs of edge points. This gives what can be called an edge source signal. In a subsequent step, this edge source signal is propagated to yield a multiple-order diffracted field, taking all diffraction orders into account. Numerical experiments demonstrate accurate response for frequencies down to 0 for thin plates and a cube. No problems with irregular frequencies, as happen with the Kirchhoff-Helmholtz integral equation, are observed for this formulation. For the axisymmetric scattering from a circular disc, a highly effective symmetric formulation results, and results agree with reference solutions across the entire frequency range.

A Bayesian approach to modeling diffraction profiles and application to ferroelectric materials

DOE PAGES

Iamsasri, Thanakorn; Guerrier, Jonathon; Esteves, Giovanni; ...

2017-02-01

A new statistical approach for modeling diffraction profiles is introduced, using Bayesian inference and a Markov chain Monte Carlo (MCMC) algorithm. This method is demonstrated by modeling the degenerate reflections during application of an electric field to two different ferroelectric materials: thin-film lead zirconate titanate (PZT) of composition PbZr 0.3Ti 0.7O 3and a bulk commercial PZT polycrystalline ferroelectric. Here, the new method offers a unique uncertainty quantification of the model parameters that can be readily propagated into new calculated parameters.

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

Frølich, S.; Leemreize, H.; Jakus, A.

A model sample consisting of two different hydroxyapatite (hAp) powders was used as a bone phantom to investigate the extent to which X-ray diffraction tomography could map differences in hAp lattice constants and crystallite size. The diffraction data were collected at beamline 1-ID, the Advanced Photon Source, using monochromatic 65 keV X-radiation, a 25 × 25 µm pinhole beam and translation/rotation data collection. The diffraction pattern was reconstructed for each volume element (voxel) in the sample, and Rietveld refinement was used to determine the hAp lattice constants. The crystallite size for each voxel was also determined from the 00.2 hApmore » diffraction peak width. The results clearly show that differences between hAp powders could be measured with diffraction tomography.« less

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.

Sound Diffraction Modeling of Rotorcraft Noise Around Terrain

NASA Technical Reports Server (NTRS)

Stephenson, James H.; Sim, Ben W.; Chitta, Subhashini; Steinhoff, John

2017-01-01

A new computational technique, Wave Confinement (WC), is extended here to account for sound diffraction around arbitrary terrain. While diffraction around elementary scattering objects, such as a knife edge, single slit, disc, sphere, etc. has been studied for several decades, realistic environments still pose significant problems. This new technique is first validated against Sommerfeld's classical problem of diffraction due to a knife edge. This is followed by comparisons with diffraction over three-dimensional smooth obstacles, such as a disc and Gaussian hill. Finally, comparisons with flight test acoustics data measured behind a hill are also shown. Comparison between experiment and Wave Confinement prediction demonstrates that a Poisson spot occurred behind the isolated hill, resulting in significantly increased sound intensity near the center of the shadowed region.

Diffraction of digital micromirror device gratings and its effect on properties of tunable fiber lasers.

PubMed

Chen, Xiao; Yan, Bin-bin; Song, Fei-jun; Wang, Yi-quan; Xiao, Feng; Alameh, Kamal

2012-10-20

A digital micromirror device (DMD) is a kind of widely used spatial light modulator. We apply DMD as wavelength selector in tunable fiber lasers. Based on the two-dimensional diffraction theory, the diffraction of DMD and its effect on properties of fiber laser parameters are analyzed in detail. The theoretical results show that the diffraction efficiency is strongly dependent upon the angle of incident light and the pixel spacing of DMD. Compared with the other models of DMDs, the 0.55 in. DMD grating is an approximate blazed state in our configuration, which makes most of the diffracted radiation concentrated into one order. It is therefore a better choice to improve the stability and reliability of tunable fiber laser systems.

Observation of sagittal X-ray diffraction by surface acoustic waves in Bragg geometry.

PubMed

Vadilonga, Simone; Zizak, Ivo; Roshchupkin, Dmitry; Evgenii, Emelin; Petsiuk, Andrei; Leitenberger, Wolfram; Erko, Alexei

2017-04-01

X-ray Bragg diffraction in sagittal geometry on a Y-cut langasite crystal (La 3 Ga 5 SiO 14 ) modulated by Λ = 3 µm Rayleigh surface acoustic waves was studied at the BESSY II synchrotron radiation facility. Owing to the crystal lattice modulation by the surface acoustic wave diffraction, satellites appear. Their intensity and angular separation depend on the amplitude and wavelength of the ultrasonic superlattice. Experimental results are compared with the corresponding theoretical model that exploits the kinematical diffraction theory. This experiment shows that the propagation of the surface acoustic waves creates a dynamical diffraction grating on the crystal surface, and this can be used for space-time modulation of an X-ray beam.

Observation of sagittal X-ray diffraction by surface acoustic waves in Bragg geometry1

PubMed Central

Vadilonga, Simone; Zizak, Ivo; Roshchupkin, Dmitry; Evgenii, Emelin; Petsiuk, Andrei; Leitenberger, Wolfram; Erko, Alexei

2017-01-01

X-ray Bragg diffraction in sagittal geometry on a Y-cut langasite crystal (La3Ga5SiO14) modulated by Λ = 3 µm Rayleigh surface acoustic waves was studied at the BESSY II synchrotron radiation facility. Owing to the crystal lattice modulation by the surface acoustic wave diffraction, satellites appear. Their intensity and angular separation depend on the amplitude and wavelength of the ultrasonic superlattice. Experimental results are compared with the corresponding theoretical model that exploits the kinematical diffraction theory. This experiment shows that the propagation of the surface acoustic waves creates a dynamical diffraction grating on the crystal surface, and this can be used for space–time modulation of an X-ray beam. PMID:28381976

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.

Chemistry Notes

ERIC Educational Resources Information Center

School Science Review, 1972

1972-01-01

Short articles describe preparation of clean iron sheet for corrosion experiments, models of crystalline structures using glass marbles, photographic production of diffraction grids for producing analogies of X-ray diffraction patterns, and a simple method of determining a reactivity series for the common metals. (AL)

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.

Stable diffraction-management soliton in a periodic structure with alternating left-handed and right-handed media

NASA Astrophysics Data System (ADS)

Zhang, Jinggui

2017-09-01

In this paper, we first derive a modified two-dimensional non-linear Schrödinger equation including high-order diffraction (HOD) suitable for the propagation of optical beam near the low-diffraction regime in Kerr non-linear media with spatial dispersion. Then, we apply our derived physical model to a designed two-dimensional configuration filled with alternate layers of a left-handed material (LHM) and a right-handed media by employing the mean-field theory. It is found that the periodic structure including LHM may experience diminished, cancelled, and even reversed diffraction behaviours through engineering the relative thickness between both media. In particular, the variational method analytically predicts that close to the zero-diffraction regime, such periodic structure can support stable diffraction-management solitons whose beamwidth and peak amplitude evolve periodically with the help of HOD effect. Numerical simulation based on the split-step Fourier method confirms the analytical 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.

System design and verification of the precession electron diffraction technique

NASA Astrophysics Data System (ADS)

Own, Christopher Su-Yan

2005-07-01

Bulk structural crystallography is generally a two-part process wherein a rough starting structure model is first derived, then later refined to give an accurate model of the structure. The critical step is the determination of the initial model. As materials problems decrease in length scale, the electron microscope has proven to be a versatile and effective tool for studying many problems. However, study of complex bulk structures by electron diffraction has been hindered by the problem of dynamical diffraction. This phenomenon makes bulk electron diffraction very sensitive to specimen thickness, and expensive equipment such as aberration-corrected scanning transmission microscopes or elaborate methodology such as high resolution imaging combined with diffraction and simulation are often required to generate good starting structures. The precession electron diffraction technique (PED), which has the ability to significantly reduce dynamical effects in diffraction patterns, has shown promise as being a "philosopher's stone" for bulk electron diffraction. However, a comprehensive understanding of its abilities and limitations is necessary before it can be put into widespread use as a standalone technique. This thesis aims to bridge the gaps in understanding and utilizing precession so that practical application might be realized. Two new PED systems have been built, and optimal operating parameters have been elucidated. The role of lens aberrations is described in detail, and an alignment procedure is given that shows how to circumvent aberration in order to obtain high-quality patterns. Multislice simulation is used for investigating the errors inherent in precession, and is also used as a reference for comparison to simple models and to experimental PED data. General trends over a large sampling of parameter space are determined. In particular, we show that the primary reflection intensity errors occur near the transmitted beam and decay with increasing angle and decreasing specimen thickness. These errors, occurring at the lowest spatial frequencies, fortuitously coincide with reflections for which phases are easiest to determine via imaging methods. A general two-beam dynamical model based upon an existing approximate model is found to be fairly accurate across most experimental conditions, particularly where it is needed for providing a correction to distorted data. Finally, the practical structure solution procedure using PED is demonstrated for several model material systems. Of the experiment parameters investigated, the cone semi-angle is found to be the most important (it should be as large as possible), followed closely by specimen thickness (thinner is better). Assuming good structure projection characteristics in the specimen, the thickness tractable by PED is extended to 40-50 nm without correction, demonstrated for complex oxides. With a forward calculation based upon the two-beam dynamical model (using known structure factors), usable specimen thickness can be extended past 150 nm. For a priori correction, using the squared amplitudes approximates the two-beam model for most thicknesses if the scattering from the structure adheres to psuedo-kinematical behavior. Practically, crystals up to 60 nm in thickness can now be processed by the precession methods developed in this thesis.

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

Häusler, I., E-mail: ines.haeusler@bam.de; Dörfel, I., E-mail: Ilona.doerfel@bam.de; Peplinski, B., E-mail: Burkhard.peplinski@bam.de

A model system was used to simulate the properties of tribofilms which form during automotive braking. The model system was prepared by ball milling of a blend of 70 vol.% iron oxides, 15 vol.% molybdenum disulfide and 15 vol.% graphite. The resulting mixture was characterized by X-ray powder diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and various transmission electron microscopic (TEM) methods, including energy dispersive X-ray spectroscopy (EDXS), high resolution investigations (HRTEM) with corresponding simulation of the HRTEM images, diffraction methods such as scanning nano-beam electron diffraction (SNBED) and selected area electron diffraction (SAED). It could be shown that the ballmore » milling caused a reduction of the grain size of the initial components to the nanometer range. Sometimes even amorphization or partial break-down of the crystal structure was observed for MoS{sub 2} and graphite. Moreover, chemical reactions lead to a formation of surface coverings of the nanoparticles by amorphous material, molybdenum oxides, and iron sulfates as derived from XPS. - Highlights: • Ball milling of iron oxides, MoS{sub 2}, and graphite to simulate a tribofilm • Increasing coefficient of friction after ball milling of the model blend • Drastically change of the diffraction pattern of the powder mixture • TEM & XPS showed the components of the milled mixture and the process during milling. • MoS{sub 2} and graphite suffered a loss in translation symmetry or became amorphous.« less

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.

Neutron diffraction measurements and modeling of residual strains in metal matrix composites

NASA Technical Reports Server (NTRS)

Saigal, A.; Leisk, G. G.; Hubbard, C. R.; Misture, S. T.; Wang, X. L.

1996-01-01

Neutron diffraction measurements at room temperature are used to characterize the residual strains in tungsten fiber-reinforced copper matrix, tungsten fiber-reinforced Kanthal matrix, and diamond particulate-reinforced copper matrix composites. Results of finite element modeling are compared with the neutron diffraction data. In tungsten/Kanthal composites, the fibers are in compression, the matrix is in tension, and the thermal residual strains are a strong function of the volume fraction of fibers. In copper matrix composites, the matrix is in tension and the stresses are independent of the volume fraction of tungsten fibers or diamond particles and the assumed stress free temperature because of the low yield strength of the matrix phase.

Accuracy and performance of 3D mask models in optical projection lithography

NASA Astrophysics Data System (ADS)

Agudelo, Viviana; Evanschitzky, Peter; Erdmann, Andreas; Fühner, Tim; Shao, Feng; Limmer, Steffen; Fey, Dietmar

2011-04-01

Different mask models have been compared: rigorous electromagnetic field (EMF) modeling, rigorous EMF modeling with decomposition techniques and the thin mask approach (Kirchhoff approach) to simulate optical diffraction from different mask patterns in projection systems for lithography. In addition, each rigorous model was tested for two different formulations for partially coherent imaging: The Hopkins assumption and rigorous simulation of mask diffraction orders for multiple illumination angles. The aim of this work is to closely approximate results of the rigorous EMF method by the thin mask model enhanced with pupil filtering techniques. The validity of this approach for different feature sizes, shapes and illumination conditions is investigated.

In-situ neutron diffraction characterization of temperature dependence deformation in α-uranium

NASA Astrophysics Data System (ADS)

Calhoun, C. A.; Garlea, E.; Sisneros, T. A.; Agnew, S. R.

2018-04-01

In-situ strain neutron diffraction measurements were conducted at temperature on specimens coming from a clock-rolled α-uranium plate, and Elasto-Plastic Self-Consistent (EPSC) modeling was employed to interpret the findings. The modeling revealed that the active slip systems exhibit a thermally activated response, while deformation twinning remains athermal over the temperature ranges explored (25-150 °C). The modeling also allowed assessment of the effects of thermal residual stresses on the mechanical response during compression. These results are consistent with those from a prior study of room-temperature deformation, indicating that the thermal residual stresses strongly influence the internal strain evolution of grain families, as monitored with neutron diffraction, even though accounting for these residual stresses has little effect on the macroscopic flow curve, except in the elasto-plastic transition.

Cooperative interactions in dense thermal Rb vapour confined in nm-scale cells

NASA Astrophysics Data System (ADS)

Keaveney, James

Gravitational wave detectors are a new class of observatories aiming to detect gravitational waves from cosmic sources. All-reflective interferometer configurations have been proposed for future detectors, replacing transmissive optics with diffractive elements, thereby reducing thermal issues associated with power absorption. However, diffraction gratings introduce additional phase noise, creating more stringent conditions for alignment stability, and further investigations are required into all-reflective interferometers. A suitable mathematical framework using Gaussian modes is required for analysing the alignment stability using diffraction gratings. Such a framework was created, whereby small beam displacements are modelled using a modal technique. It was confirmed that the original modal-based model does not contain the phase changes associated with grating displacements. Experimental tests verified that the phase of a diffracted Gaussian beam is independent of the beam shape. Phase effects were further examined using a rigorous time-domain simulation tool. These findings show that the perceived phase difference is based on an intrinsic change of coordinate system within the modal-based model, and that the extra phase can be added manually to the modal expansion. This thesis provides a well-tested and detailed mathematical framework that can be used to develop simulation codes to model more complex layouts of all-reflective interferometers.

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

Dennison, Kaitlin; Ammons, S. Mark; Garrel, Vincent

AutoCAD, Zemax Optic Studio 15, and Interactive Data Language (IDL) with the Proper Library are used to computationally model and test a diffractive mask (DiM) suitable for use in the Gemini Multi-Conjugate Adaptive Optics System (GeMS) on the Gemini South Telescope. Systematic errors in telescope imagery are produced when the light travels through the adaptive optics system of the telescope. DiM is a transparent, flat optic with a pattern of miniscule dots lithographically applied to it. It is added ahead of the adaptive optics system in the telescope in order to produce diffraction spots that will encode systematic errors inmore » the optics after it. Once these errors are encoded, they can be corrected for. DiM will allow for more accurate measurements in astrometry and thus improve exoplanet detection. Furthermore, the mechanics and physical attributes of the DiM are modeled in AutoCAD. Zemax models the ray propagation of point sources of light through the telescope. IDL and Proper simulate the wavefront and image results of the telescope. Aberrations are added to the Zemax and IDL models to test how the diffraction spots from the DiM change in the final images. Based on the Zemax and IDL results, the diffraction spots are able to encode the systematic aberrations.« 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.

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

Processes for manufacturing multifocal diffractive-refractive intraocular lenses

NASA Astrophysics Data System (ADS)

Iskakov, I. A.

2017-09-01

Manufacturing methods and design features of modern diffractive-refractive intraocular lenses are discussed. The implantation of multifocal intraocular lenses is the most optimal method of restoring the accommodative ability of the eye after removal of the natural lens. Diffractive-refractive intraocular lenses are the most widely used implantable multifocal lenses worldwide. Existing methods for manufacturing such lenses implement various design solutions to provide the best vision function after surgery. The wide variety of available diffractive-refractive intraocular lens designs reflects the demand for this method of vision correction in clinical practice and the importance of further applied research and development of new technologies for designing improved lens models.

Incident-beam effects in electron-stimulated Auger-electron diffraction

NASA Astrophysics Data System (ADS)

Gao, Y.; Cao, Jianming

1991-04-01

We have examined incident-beam effects in electron-stimulated Auger-electron diffraction (AED) on a cleaved GaAs(110) surface. The results indicate that incident-beam diffraction is significant in an AED experiment, and that the dissipative nature of the incident beam in contributing to the Auger process must be accounted for. We have developed a qualitative model that describes the trend of the polar-angle dependence of the Auger intensity for both the incident and exit beams. In calculating the diffraction features, we used a zeroth-order approximation to simulate the dissipation of the incident beam, which is found to adequately describe the experimental data.

Spectral X-Ray Diffraction using a 6 Megapixel Photon Counting Array Detector.

PubMed

Muir, Ryan D; Pogranichniy, Nicholas R; Muir, J Lewis; Sullivan, Shane Z; Battaile, Kevin P; Mulichak, Anne M; Toth, Scott J; Keefe, Lisa J; Simpson, Garth J

2015-03-12

Pixel-array array detectors allow single-photon counting to be performed on a massively parallel scale, with several million counting circuits and detectors in the array. Because the number of photoelectrons produced at the detector surface depends on the photon energy, these detectors offer the possibility of spectral imaging. In this work, a statistical model of the instrument response is used to calibrate the detector on a per-pixel basis. In turn, the calibrated sensor was used to perform separation of dual-energy diffraction measurements into two monochromatic images. Targeting applications include multi-wavelength diffraction to aid in protein structure determination and X-ray diffraction imaging.

Spectral x-ray diffraction using a 6 megapixel photon counting array detector

NASA Astrophysics Data System (ADS)

Muir, Ryan D.; Pogranichniy, Nicholas R.; Muir, J. Lewis; Sullivan, Shane Z.; Battaile, Kevin P.; Mulichak, Anne M.; Toth, Scott J.; Keefe, Lisa J.; Simpson, Garth J.

2015-03-01

Pixel-array array detectors allow single-photon counting to be performed on a massively parallel scale, with several million counting circuits and detectors in the array. Because the number of photoelectrons produced at the detector surface depends on the photon energy, these detectors offer the possibility of spectral imaging. In this work, a statistical model of the instrument response is used to calibrate the detector on a per-pixel basis. In turn, the calibrated sensor was used to perform separation of dual-energy diffraction measurements into two monochromatic images. Targeting applications include multi-wavelength diffraction to aid in protein structure determination and X-ray diffraction imaging.

Determining Individual Phase Flow Properties in a Quench and Partitioning Steel with In Situ High-Energy X-Ray Diffraction and Multiphase Elasto-Plastic Self-Consistent Method

NASA Astrophysics Data System (ADS)

Hu, Xiaohua; Choi, Kyoo Sil; Sun, Xin; Ren, Yang; Wang, Yangdong

2016-12-01

The micromechanical properties of the constituent phases were characterized for advanced high-strength steels (AHSS) produced by a quenching and partitioning (Q&P) process with in situ tensile loading under synchrotron-based, high-energy X-ray diffraction. The constituent phases present are retained austenite and three martensites (tempered, untampered, and freshly formed martensites). For the material investigated, the 200 and 220 lattice strains of the retained austenite phase were calculated by examining the changes of the X-ray diffraction peak positions during deformation. The 200 and 211 lattice strains of the various martensitic phases with similar crystal structures were determined by separating their overlapped diffraction peaks. Apart from tempered and untempered martensite, the diffraction peaks of freshly formed martensite as a result of austenite-to-martensite transformation can also be separated due to a high initial austenite volume fraction. The phase stresses are first estimated with an empirical relationship through the X-ray diffraction elastic constants. A multiphase elasto-plastic self-consistent model is next used for more accurate determination of the constitutive behaviors of the various phases by comparing the predicted lattice strain distributions and global stress-strain curves with the measured ones. The determined constitutive laws will be used for microstructure-based modeling for sheet formability of the Q&P AHSS steel.

A hybrid method combining the surface integral equation method and ray tracing for the numerical simulation of high frequency diffraction involved in ultrasonic NDT

NASA Astrophysics Data System (ADS)

Bonnet, M.; Collino, F.; Demaldent, E.; Imperiale, A.; Pesudo, L.

2018-05-01

Ultrasonic Non-Destructive Testing (US NDT) has become widely used in various fields of applications to probe media. Exploiting the surface measurements of the ultrasonic incident waves echoes after their propagation through the medium, it allows to detect potential defects (cracks and inhomogeneities) and characterize the medium. The understanding and interpretation of those experimental measurements is performed with the help of numerical modeling and simulations. However, classical numerical methods can become computationally very expensive for the simulation of wave propagation in the high frequency regime. On the other hand, asymptotic techniques are better suited to model high frequency scattering over large distances but nevertheless do not allow accurate simulation of complex diffraction phenomena. Thus, neither numerical nor asymptotic methods can individually solve high frequency diffraction problems in large media, as those involved in UNDT controls, both quickly and accurately, but their advantages and limitations are complementary. Here we propose a hybrid strategy coupling the surface integral equation method and the ray tracing method to simulate high frequency diffraction under speed and accuracy constraints. This strategy is general and applicable to simulate diffraction phenomena in acoustic or elastodynamic media. We provide its implementation and investigate its performances for the 2D acoustic diffraction problem. The main features of this hybrid method are described and results of 2D computational experiments discussed.

X-ray diffraction from nonuniformly stretched helical molecules

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

Prodanovic, Momcilo; Irving, Thomas C.; Mijailovich, Srboljub M.

2016-04-18

The fibrous proteins in living cells are exposed to mechanical forces interacting with other subcellular structures. X-ray fiber diffraction is often used to assess deformation and movement of these proteins, but the analysis has been limited to the theory for fibrous molecular systems that exhibit helical symmetry. However, this approach cannot adequately interpret X-ray data from fibrous protein assemblies where the local strain varies along the fiber length owing to interactions of its molecular constituents with their binding partners. To resolve this problem a theoretical formulism has been developed for predicting the diffraction from individual helical molecular structures nonuniformly strainedmore » along their lengths. This represents a critical first step towards modeling complex dynamical systems consisting of multiple helical structures using spatially explicit, multi-scale Monte Carlo simulations where predictions are compared with experimental data in a `forward' process to iteratively generate ever more realistic models. Here the effects of nonuniform strains and the helix length on the resulting magnitude and phase of diffraction patterns are quantitatively assessed. Examples of the predicted diffraction patterns of nonuniformly deformed double-stranded DNA and actin filaments in contracting muscle are presented to demonstrate the feasibly of this theoretical approach.« less

Improved crystal orientation and physical properties from single-shot XFEL stills

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

Sauter, Nicholas K., E-mail: nksauter@lbl.gov; Hattne, Johan; Brewster, Aaron S.

X-ray free-electron laser crystallography relies on the collection of still-shot diffraction patterns. New methods are developed for optimal modeling of the crystals’ orientations and mosaic block properties. X-ray diffraction patterns from still crystals are inherently difficult to process because the crystal orientation is not uniquely determined by measuring the Bragg spot positions. Only one of the three rotational degrees of freedom is directly coupled to spot positions; the other two rotations move Bragg spots in and out of the reflecting condition but do not change the direction of the diffracted rays. This hinders the ability to recover accurate structure factorsmore » from experiments that are dependent on single-shot exposures, such as femtosecond diffract-and-destroy protocols at X-ray free-electron lasers (XFELs). Here, additional methods are introduced to optimally model the diffraction. The best orientation is obtained by requiring, for the brightest observed spots, that each reciprocal-lattice point be placed into the exact reflecting condition implied by Bragg’s law with a minimal rotation. This approach reduces the experimental uncertainties in noisy XFEL data, improving the crystallographic R factors and sharpening anomalous differences that are near the level of the noise.« less

Protein structure determination by electron diffraction using a single three-dimensional nanocrystal.

PubMed

Clabbers, M T B; van Genderen, E; Wan, W; Wiegers, E L; Gruene, T; Abrahams, J P

2017-09-01

Three-dimensional nanometre-sized crystals of macromolecules currently resist structure elucidation by single-crystal X-ray crystallography. Here, a single nanocrystal with a diffracting volume of only 0.14 µm 3 , i.e. no more than 6 × 10 5 unit cells, provided sufficient information to determine the structure of a rare dimeric polymorph of hen egg-white lysozyme by electron crystallography. This is at least an order of magnitude smaller than was previously possible. The molecular-replacement solution, based on a monomeric polyalanine model, provided sufficient phasing power to show side-chain density, and automated model building was used to reconstruct the side chains. Diffraction data were acquired using the rotation method with parallel beam diffraction on a Titan Krios transmission electron microscope equipped with a novel in-house-designed 1024 × 1024 pixel Timepix hybrid pixel detector for low-dose diffraction data collection. Favourable detector characteristics include the ability to accurately discriminate single high-energy electrons from X-rays and count them, fast readout to finely sample reciprocal space and a high dynamic range. This work, together with other recent milestones, suggests that electron crystallography can provide an attractive alternative in determining biological structures.

Protein structure determination by electron diffraction using a single three-dimensional nanocrystal

PubMed Central

Clabbers, M. T. B.; van Genderen, E.; Wiegers, E. L.; Gruene, T.; Abrahams, J. P.

2017-01-01

Three-dimensional nanometre-sized crystals of macromolecules currently resist structure elucidation by single-crystal X-ray crystallography. Here, a single nanocrystal with a diffracting volume of only 0.14 µm3, i.e. no more than 6 × 105 unit cells, provided sufficient information to determine the structure of a rare dimeric polymorph of hen egg-white lysozyme by electron crystallography. This is at least an order of magnitude smaller than was previously possible. The molecular-replacement solution, based on a monomeric polyalanine model, provided sufficient phasing power to show side-chain density, and automated model building was used to reconstruct the side chains. Diffraction data were acquired using the rotation method with parallel beam diffraction on a Titan Krios transmission electron microscope equipped with a novel in-house-designed 1024 × 1024 pixel Timepix hybrid pixel detector for low-dose diffraction data collection. Favourable detector characteristics include the ability to accurately discriminate single high-energy electrons from X-rays and count them, fast readout to finely sample reciprocal space and a high dynamic range. This work, together with other recent milestones, suggests that electron crystallography can provide an attractive alternative in determining biological structures. PMID:28876237

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.

Eye model for the ground squirrel

NASA Astrophysics Data System (ADS)

Sussman, Dafna; Chou, B. Ralph; Lakshminarayanan, Vasudevan

2011-11-01

This paper presents an anatomically-correct eye model for the ground squirrel, a diurnal, highly-developed mammal with high visual acuity. This model can assist in understanding the relationship between ocular structural development and its corresponding function. The eye model is constructed based on anatomical measurements of thicknesses and indices of refraction of the various ocular media. The model then derives the gradient index distribution of the crystalline lens using a ray tracing method with a Monte Carlo optimization. Results indicate a diffraction-limited ocular behaviour, implying the visual acuity of the ground squirrel is more likely to be limited by photoreceptor density and diffraction effects, than by ocular geometry.

Radius anomaly in the diffraction model for heavy-ion elastic scattering

NASA Astrophysics Data System (ADS)

Pandey, L. N.; Mukherjee, S. N.

1984-04-01

The elastic scattering of heavy ions, 20Ne on 208Pb, 20Ne on 235U, 84Kr on 208Pb, and 84Kr on 232Th, is examined within the framework of Frahn's diffraction model. An analysis of the experiment using the "quarter point recipe" of the expected Fresnel cross sections yields a larger radius for 208Pb than the radii for 235U and 232Th. It is shown that inclusion of the nuclear deformation in the model removes the above anomaly in the radii, and the assumption of smooth cutoff of the angular momentum simultaneously leads to a better fit to elastic scattering data, compared to those obtained by the earlier workers on the assumption of sharp cutoff. [NUCLEAR REACTIONS Elastic scattering, 20Ne+208Pb (161.2 MeV), 20Ne+235U (175 MeV), 84Kr+208Pb (500 MeV), 84Kr+232Th (500 MeV), diffraction model, nuclear deformation.

Discrete mathematical model of wave diffraction on pre-fractal impedance strips. TM mode case

NASA Astrophysics Data System (ADS)

Nesvit, K. V.

2013-10-01

In this paper a transverse magnetic (TM) wave diffraction problem on pre-fractal impedance strips is considered. The overall aim of this work is to develop a discrete mathematical model of the boundary integral equations (IEs) with the help of special quadrature formulas with the nodes in the zeros of Chebyshev polynomials and to perform a numerical experiments with the help of an efficient discrete singularities method (DSM).

The direct and inverse problems of an air-saturated poroelastic cylinder submitted to acoustic radiation

NASA Astrophysics Data System (ADS)

Ogam, Erick; Fellah, Z. E. A.

2011-09-01

A wave-fluid saturated poroelastic structure interaction model based on the modified Biot theory (MBT) and plane-wave decomposition using orthogonal cylindrical functions is developed. The model is employed to recover from real data acquired in an anechoic chamber, the poromechanical properties of a soft cellular melamine cylinder submitted to an audible acoustic radiation. The inverse problem of acoustic diffraction is solved by constructing the objective functional given by the total square of the difference between predictions from the MBT interaction model and diffracted field data from experiment. The faculty of retrieval of the intrinsic poromechanical parameters from the diffracted acoustic fields, indicate that a wave initially propagating in a light fluid (air) medium, is able to carry in the absence of mechanical excitation of the specimen, information on the macroscopic mechanical properties which depend on the microstructural and intrinsic properties of the solid phase.

Numerical comparison of grid pattern diffraction effects through measurement and modeling with OptiScan software

NASA Astrophysics Data System (ADS)

Murray, Ian B.; Densmore, Victor; Bora, Vaibhav; Pieratt, Matthew W.; Hibbard, Douglas L.; Milster, Tom D.

2011-06-01

Coatings of various metalized patterns are used for heating and electromagnetic interference (EMI) shielding applications. Previous work has focused on macro differences between different types of grids, and has shown good correlation between measurements and analyses of grid diffraction. To advance this work, we have utilized the University of Arizona's OptiScan software, which has been optimized for this application by using the Babinet Principle. When operating on an appropriate computer system, this algorithm produces results hundreds of times faster than standard Fourier-based methods, and allows realistic cases to be modeled for the first time. By using previously published derivations by Exotic Electro-Optics, we compare diffraction performance of repeating and randomized grid patterns with equivalent sheet resistance using numerical performance metrics. Grid patterns of each type are printed on optical substrates and measured energy is compared against modeled energy.

Theoretical analysis of microwave propagation

NASA Astrophysics Data System (ADS)

Parl, S.; Malaga, A.

1984-04-01

This report documents a comprehensive investigation of microwave propagation. The structure of line-of-sight multipath is determined and the impact on practical diversity is discussed. A new model of diffraction propagation for multiple rounded obstacles is developed. A troposcatter model valid at microwave frequencies is described. New results for the power impulse response, and the delay spread and Doppler spread are developed. A 2-component model separating large and small scale scatter effects is proposed. The prediction techniques for diffraction and troposcatter have been implemented in a computer program intended as a tool to analyze propagation experiments.

Numerical implementation of the S-matrix algorithm for modeling of relief diffraction gratings

NASA Astrophysics Data System (ADS)

Yaremchuk, Iryna; Tamulevičius, Tomas; Fitio, Volodymyr; Gražulevičiūte, Ieva; Bobitski, Yaroslav; Tamulevičius, Sigitas

2013-11-01

A new numerical implementation is developed to calculate the diffraction efficiency of relief diffraction gratings. In the new formulation, vectors containing the expansion coefficients of electric and magnetic fields on boundaries of the grating layer are expressed by additional constants. An S-matrix algorithm has been systematically described in detail and adapted to a simple matrix form. This implementation is suitable for the study of optical characteristics of periodic structures by using modern object-oriented programming languages and different standard mathematical software. The modeling program has been developed on the basis of this numerical implementation and tested by comparison with other commercially available programs and experimental data. Numerical examples are given to show the usefulness of the new implementation.

Computation of nonstationary strong shock diffraction by curved surfaces

NASA Technical Reports Server (NTRS)

Yang, J. Y.; Lombard, C. K.; Bershader, D.

1986-01-01

A two-dimensional, high resolution shock-capturing algorithm was used on a supercomputer to solve Eulerian gasdynamic equations in order to simulate nonstationary strong shock diffraction by a circular arc model in a shock tube. The hypersonic Mach shock wave was assumed to arrive at a high angle of incidence, and attention was given to the effect of varying values of the ratio of specific heats on the shock diffraction process. Details of the conservation equations of the numerical algorithm, written in curvilinear coordinates, are provided, and model output is illustrated with the results generated for a Mach shock encountering a 15 deg circular arc. The sample graphics include isopycnics, a shock surface density profile, and pressure and Mach number contours.

Discontinuity-free edge-diffraction model for characterization of focused wave fields.

PubMed

Sedukhin, Andrey G

2010-03-01

A model of discontinuity-free edge diffraction is proposed that is valid in the framework of the scalar Debye approximation and describes the formation process and approximate structure of the stationary diffracted field of a monochromatic converging spherical wave of limited angular opening throughout the whole space about the focus. The field is represented semianalytically in terms of the sum of a direct quasi-spherical wave and two edge quasi-conical waves of the zeroth and first order. The angular spectrum amplitudes of all these waves have smooth continuous variations of the real and imaginary parts in polar angle and radius, the separable nonanalytic functions defining the polar-angle variations of the amplitudes being found by optimization techniques.

Current sensing using bismuth rare-earth iron garnet films

NASA Astrophysics Data System (ADS)

Ko, Michael; Garmire, Elsa

1995-04-01

Ferrimagnetic iron garnet films are investigated as current-sensing elements. The Faraday effect within the films permits measurement of the magnetic field or current by a simple polarimetric technique. Polarized diffraction patterns from the films have been observed that arise from the presence of magnetic domains in the films. A physical model for the diffraction is discussed, and results from a mathematical analysis are in good agreement with the experimental observations. A method of current sensing that uses this polarized diffraction is demonstrated.

Collection of X-ray diffraction data from macromolecular crystals

PubMed Central

Dauter, Zbigniew

2017-01-01

Diffraction data acquisition is the final experimental stage of the crystal structure analysis. All subsequent steps involve mainly computer calculations. Optimally measured and accurate data make the structure solution and refinement easier and lead to more faithful interpretation of the final models. Here, the important factors in data collection from macromolecular crystals are discussed and strategies appropriate for various applications, such as molecular replacement, anomalous phasing, atomic-resolution refinement etc., are presented. Criteria useful for judging the diffraction data quality are also discussed. PMID:28573573

Determination of cellulose crystallinity from powder diffraction diagrams: Powder Diffraction Diagrams

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

Lindner, Benjamin; Petridis, Loukas; Langan, Paul

2014-10-01

Commonly one-dimensional (1D) (spherically averaged) powder diffraction diagrams are used to determine the degree of cellulose crystallinity in biomass samples. Here, it is shown using molecular modeling how disorder in cellulose fibrils can lead to considerable uncertainty in conclusions drawn concerning crystallinity based on 1D powder diffraction data alone. For example, cellulose microfibrils that contain both crystalline and noncrystalline segments can lead to powder diffraction diagrams lacking identifiable peaks, while microfibrils without any crystalline segments can lead to such peaks. Moreover, this leads to false positives, that is, assigning disordered cellulose as crystalline, and false negatives, that is, categorizing fibrilsmore » with crystalline segments as amorphous. Finally, the reliable determination of the fraction of crystallinity in any given biomass sample will require a more sophisticated approach combining detailed experiment and simulation.« less

Application of Discrete Huygens Method for Diffraction of Transient Ultrasonic Field

NASA Astrophysics Data System (ADS)

Alia, A.

2018-01-01

Several time-domain methods have been widely used to predict impulse response in acoustics. Despite its great potential, Discrete Huygens Method (DHM) has not been as widely used in the domain of ultrasonic diffraction as in other fields. In fact, little can be found in literature about the application of the DHM to diffraction phenomenon that can be described in terms of direct and edge waves, a concept suggested by Young since 1802. In this paper, a simple axisymmetric DHM-model has been used to simulate the transient ultrasonic field radiation of a baffled transducer and its diffraction by a target located on axis. The results are validated by impulse response based calculations. They indicate the capability of DHM to simulate diffraction occurring at transducer and target edges and to predict the complicated transient field in pulse mode.

Materials identification using a small-scale pixellated x-ray diffraction system

NASA Astrophysics Data System (ADS)

O'Flynn, D.; Crews, C.; Drakos, I.; Christodoulou, C.; Wilson, M. D.; Veale, M. C.; Seller, P.; Speller, R. D.

2016-05-01

A transmission x-ray diffraction system has been developed using a pixellated, energy-resolving detector (HEXITEC) and a small-scale, mains operated x-ray source (Amptek Mini-X). HEXITEC enables diffraction to be measured without the requirement of incident spectrum filtration, or collimation of the scatter from the sample, preserving a large proportion of the useful signal compared with other diffraction techniques. Due to this efficiency, sufficient molecular information for material identification can be obtained within 5 s despite the relatively low x-ray source power. Diffraction data are presented from caffeine, hexamine, paracetamol, plastic explosives and narcotics. The capability to determine molecular information from aspirin tablets inside their packaging is demonstrated. Material selectivity and the potential for a sample classification model is shown with principal component analysis, through which each different material can be clearly resolved.

Hirshfeld atom refinement for modelling strong hydrogen bonds.

PubMed

Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon

2014-09-01

High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.

Quasi two-dimensional astigmatic solitons in soft chiral metastructures

NASA Astrophysics Data System (ADS)

Laudyn, Urszula A.; Jung, Paweł S.; Karpierz, Mirosław A.; Assanto, Gaetano

2016-03-01

We investigate a non-homogeneous layered structure encompassing dual spatial dispersion: continuous diffraction in one transverse dimension and discrete diffraction in the orthogonal one. Such dual diffraction can be balanced out by one and the same nonlinear response, giving rise to light self-confinement into astigmatic spatial solitons: self-focusing can compensate for the spreading of a bell-shaped beam, leading to quasi-2D solitary wavepackets which result from 1D transverse self-localization combined with a discrete soliton. We demonstrate such intensity-dependent beam trapping in chiral soft matter, exhibiting one-dimensional discrete diffraction along the helical axis and one-dimensional continuous diffraction in the orthogonal plane. In nematic liquid crystals with suitable birefringence and chiral arrangement, the reorientational nonlinearity is shown to support bell-shaped solitary waves with simple astigmatism dependent on the medium birefringence as well as on the dual diffraction of the input wavepacket. The observations are in agreement with a nonlinear nonlocal model for the all-optical response.

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

Diffraction in volume reflection gratings with variable fringe contrast.

PubMed

Brotherton-Ratcliffe, David; Bjelkhagen, Hans; Osanlou, Ardeshir; Excell, Peter

2015-06-01

The PSM model is used to analyze the process of diffraction occurring in volume reflection gratings in which fringe contrast is an arbitrary function of distance within the grating. General analytic expressions for diffraction efficiency at Bragg resonance are obtained for unslanted panchromatic lossless reflection gratings at oblique incidence. These formulas are then checked for several diverse fringe contrast profiles with numerical solutions of the Helmholtz equation, where exceptionally good agreement is observed. Away from Bragg resonance, the case of the hyperbolically decaying fringe contrast profile is shown to lead to an analytic expression for the diffraction efficiency and this is again compared successfully with numerical solutions of the Helmholtz equation.

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

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.

Fine Structure of Diffuse Scattering Rings in Al-Li-Cu Quasicrystal: A Comparative X-ray and Electron Diffraction Study

NASA Astrophysics Data System (ADS)

Donnadieu, P.; Dénoyer, F.

1996-11-01

A comparative X-ray and electron diffraction study has been performed on Al-Li-Cu icosahedral quasicrystal in order to investigate the diffuse scattering rings revealed by a previous work. Electron diffraction confirms the existence of rings but shows that the rings have a fine structure. The diffuse aspect on the X-ray diffraction patterns is then due to an averaging effect. Recent simulations based on the model of canonical cells related to the icosahedral packing give diffractions patterns in agreement with this fine structure effect. Nous comparons les diagrammes de diffraction des rayon-X et des électrons obtenus sur les mêmes échantillons du quasicristal icosaèdrique Al-Li-Cu. Notre but est d'étudier les anneaux de diffusion diffuse mis en évidence par un travail précédent. Les diagrammes de diffraction électronique confirment la présence des anneaux mais ils montrent aussi que ces anneaux possèdent une structure fine. L'aspect diffus des anneaux révélés par la diffraction des rayons X est dû à un effet de moyenne. Des simulations récentes basées sur la décomposition en cellules canoniques de l'empilement icosaédrique produisent des diagrammes de diffraction en accord avec ces effects de structure fine.

The structure of PX3 (X = Cl, Br, I) molecular liquids from X-ray diffraction, molecular dynamics simulations, and reverse Monte Carlo modeling.

PubMed

Pothoczki, Szilvia; Temleitner, László; Pusztai, László

2014-02-07

Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide, and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish whether existing intermolecular potential functions can provide a picture that is consistent with diffraction data and (2) to generate reliable starting configurations for subsequent Reverse Monte Carlo modelling. Structural models (i.e., sets of coordinates of thousands of atoms) that were fully consistent with experimental diffraction information, within errors, have been prepared by means of the Reverse Monte Carlo method. Comparison with reference systems, generated by hard sphere-like Monte Carlo simulations, was also carried out to demonstrate the extent to which simple space filling effects determine the structure of the liquids (and thus, also estimating the information content of measured data). Total scattering structure factors, partial radial distribution functions and orientational correlations as a function of distances between the molecular centres have been calculated from the models. In general, more or less antiparallel arrangements of the primary molecular axes that are found to be the most favourable orientation of two neighbouring molecules. In liquid PBr3 electrostatic interactions seem to play a more important role in determining intermolecular correlations than in the other two liquids; molecular arrangements in both PCl3 and PI3 are largely driven by steric effects.

Sizes of the Smallest Particles at Saturn Ring Edges from Diffraction in UVIS Stellar Occultations

NASA Astrophysics Data System (ADS)

Eckert, S.; Colwell, J. E.; Becker, T. M.; Esposito, L. W.

2017-12-01

Cassini's Ultraviolet Imaging Spectrograph (UVIS) has observed more than 150 ring stellar occultations since its arrival at Saturn in 2004. We use stellar occultation data from the UVIS High Speed Photometer (HSP) to identify diffraction signals at ring edges caused by small particles diffracting light into the detector and consequently increasing the signal above that of the unocculted star. The shape of a diffraction signal is indicative of the particle size distribution at the ring edge, which may be a dynamically perturbed region. Becker et al. (2015 Icarus doi:10.1016/j.icarus.2015.11.001) analyzed diffraction signals at the outer edge of the A Ring and the edges of the Encke Gap. We apply the Becker et al. (2015) model to the outer edge of the B Ring as well as the edges of ringlets within the C Ring and Cassini Division. In addition, we analyze diffraction signatures at the A Ring outer edge in 2 new occultations. The best-fit model signals to these occultations are consistent with the findings of Becker et al. (2015) who found an average minimum particle size amin =4.5 mm and average power law slope q=3.2. At the B Ring outer edge, we detect a diffraction signal in 10 of 28 occultations in which the diffraction signal would be observable according to our criteria for star brightness and observation geometry. We find a mean amin =11 mm and a mean q=3.0. At both edges of the so-called "Strange" ringlet (R6) we find a mean amin = 20 mm and mean q values of 3.0 and 2.8 at the inner and outer edges, respectively. In contrast, we do not observe any clear diffraction signals at either edge of the wider Huygens ringlet. This could imply an absence of cm-scale or smaller particles and indicates that collisions here may be less vigorous than at the other ring edges analyzed in this study. We detect diffraction in a small fraction ( 10%) of occultations at 3 ringlets within the Cassini Division: the Herschel ringlet, the Laplace ringlet, and the Barnard ringlet. We also found diffraction signals in only 2 of 30 occultations of the Maxwell ringlet in the C Ring. These ringlet diffraction signals, when present, indicate larger minimum particle sizes than seen in the outer A Ring and B ring edge.

Effect of microfibril twisting in theoretical powder diffraction studies of cellulose Iß

USDA-ARS?s Scientific Manuscript database

Previous studies of calculated diffraction patterns for cellulose crystallites have suggested that the distortions arising once models have been subjected to MD simulation are likely the result of dimensional changes induced by the empirical force field, but have been unable to determine to what ext...

Dark-field phase retrieval under the constraint of the Friedel symmetry in coherent X-ray diffraction imaging.

PubMed

Kobayashi, Amane; Sekiguchi, Yuki; Takayama, Yuki; Oroguchi, Tomotaka; Nakasako, Masayoshi

2014-11-17

Coherent X-ray diffraction imaging (CXDI) is a lensless imaging technique that is suitable for visualizing the structures of non-crystalline particles with micrometer to sub-micrometer dimensions from material science and biology. One of the difficulties inherent to CXDI structural analyses is the reconstruction of electron density maps of specimen particles from diffraction patterns because saturated detector pixels and a beam stopper result in missing data in small-angle regions. To overcome this difficulty, the dark-field phase-retrieval (DFPR) method has been proposed. The DFPR method reconstructs electron density maps from diffraction data, which are modified by multiplying Gaussian masks with an observed diffraction pattern in the high-angle regions. In this paper, we incorporated Friedel centrosymmetry for diffraction patterns into the DFPR method to provide a constraint for the phase-retrieval calculation. A set of model simulations demonstrated that this constraint dramatically improved the probability of reconstructing correct electron density maps from diffraction patterns that were missing data in the small-angle region. In addition, the DFPR method with the constraint was applied successfully to experimentally obtained diffraction patterns with significant quantities of missing data. We also discuss this method's limitations with respect to the level of Poisson noise in X-ray detection.

On the relative intensity of Poisson’s spot

NASA Astrophysics Data System (ADS)

Reisinger, T.; Leufke, P. M.; Gleiter, H.; Hahn, H.

2017-03-01

The Fresnel diffraction phenomenon referred to as Poisson’s spot or spot of Arago has, beside its historical significance, become relevant in a number of fields. Among them are for example fundamental tests of the super-position principle in the transition from quantum to classical physics and the search for extra-solar planets using star shades. Poisson’s spot refers to the positive on-axis wave interference in the shadow of any spherical or circular obstacle. While the spot’s intensity is equal to the undisturbed field in the plane wave picture, its intensity in general depends on a number of factors, namely the size and wavelength of the source, the size and surface corrugation of the diffraction obstacle, and the distances between source, obstacle and detector. The intensity can be calculated by solving the Fresnel-Kirchhoff diffraction integral numerically, which however tends to be computationally expensive. We have therefore devised an analytical model for the on-axis intensity of Poisson’s spot relative to the intensity of the undisturbed wave field and successfully validated it both using a simple light diffraction setup and numerical methods. The model will be useful for optimizing future Poisson-spot matter-wave diffraction experiments and determining under what experimental conditions the spot can be observed.

Bauschinger Effect in an Austenitic Steel: Neutron Diffraction and a Multiscale Approach

NASA Astrophysics Data System (ADS)

Fajoui, Jamal; Gloaguen, David; Legrand, Vincent; Oum, Guy; Kelleher, Joe; Kockelmann, Winfried

2016-05-01

The generation of internal stresses/strains arising from mechanical deformations in single-phase engineering materials was studied. Neutron diffraction measurements were performed to study the evolution of intergranular strains in austenitic steel during sequential loadings. Intergranular strains expand due to incompatibilities between grains and also resulting from single-crystal elastic and plastic anisotropy. A two-level homogenization approach was adopted in order to predict the mechanical state of deformed polycrystals in relation to the microstructure during Bauschinger tests. A mechanical description of the grain was developed through a micro-meso transition based on the Kröner model. The meso-macro transition using a self-consistent approach was applied to deduce the global behavior. Mechanical tests and neutron diffraction measurements were used to validate and assess the model.

Second-harmonic diffraction from holographic volume grating.

PubMed

Nee, Tsu-Wei

2006-10-01

The full polarization property of holographic volume-grating enhanced second-harmonic diffraction (SHD) is investigated theoretically. The nonlinear coefficient is derived from a simple atomic model of the material. By using a simple volume-grating model, the SHD fields and Mueller matrices are first derived. The SHD phase-mismatching effect for a thick sample is analytically investigated. This theory is justified by fitting with published experimental SHD data of thin-film samples. The SHD of an existing polymethyl methacrylate (PMMA) holographic 2-mm-thick volume-grating sample is investigated. This sample has two strong coupling linear diffraction peaks and five SHD peaks. The splitting of SHD peaks is due to the phase-mismatching effect. The detector sensitivity and laser power needed to measure these peak signals are quantitatively estimated.

The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

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

Alcaraz, Olga; Trullàs, Joaquim, E-mail: quim.trullas@upc.edu; Tahara, Shuta

2016-09-07

The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å{sup −1} related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.

An extended UTD analysis for the scattering and diffraction from cubic polynomial strips

NASA Technical Reports Server (NTRS)

Constantinides, E. D.; Marhefka, R. J.

1993-01-01

Spline and polynomial type surfaces are commonly used in high frequency modeling of complex structures such as aircraft, ships, reflectors, etc. It is therefore of interest to develop an efficient and accurate solution to describe the scattered fields from such surfaces. An extended Uniform Geometrical Theory of Diffraction (UTD) solution for the scattering and diffraction from perfectly conducting cubic polynomial strips is derived and involves the incomplete Airy integrals as canonical functions. This new solution is universal in nature and can be used to effectively describe the scattered fields from flat, strictly concave or convex, and concave convex boundaries containing edges. The classic UTD solution fails to describe the more complicated field behavior associated with higher order phase catastrophes and therefore a new set of uniform reflection and first-order edge diffraction coefficients is derived. Also, an additional diffraction coefficient associated with a zero-curvature (inflection) point is presented. Higher order effects such as double edge diffraction, creeping waves, and whispering gallery modes are not examined. The extended UTD solution is independent of the scatterer size and also provides useful physical insight into the various scattering and diffraction processes. Its accuracy is confirmed via comparison with some reference moment method results.

Wave-Optics Analysis of Pupil Imaging

NASA Technical Reports Server (NTRS)

Dean, Bruce H.; Bos, Brent J.

2006-01-01

Pupil imaging performance is analyzed from the perspective of physical optics. A multi-plane diffraction model is constructed by propagating the scalar electromagnetic field, surface by surface, along the optical path comprising the pupil imaging optical system. Modeling results are compared with pupil images collected in the laboratory. The experimental setup, although generic for pupil imaging systems in general, has application to the James Webb Space Telescope (JWST) optical system characterization where the pupil images are used as a constraint to the wavefront sensing and control process. Practical design considerations follow from the diffraction modeling which are discussed in the context of the JWST Observatory.

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

Uncertainties on exclusive diffractive Higgs boson and jet production at the LHC

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

Dechambre, A.; CEA/IRFU/Service de physique des particules, CEA/Saclay; Kepka, O.

2011-03-01

Two theoretical descriptions of exclusive diffractive jets and Higgs production at the LHC were implemented into the FPMC generator: the Khoze, Martin, Ryskin model and the Cudell, Hernandez, Ivanov, Dechambre exclusive model. We then study the uncertainties. We compare their predictions to the CDF measurement and discuss the possibility of constraining the exclusive Higgs production at the LHC with early measurements of exclusive jets. We show that the present theoretical uncertainties can be reduced with such data by a factor of 5.

Validation of a Crystal Plasticity Model Using High Energy Diffraction Microscopy

NASA Technical Reports Server (NTRS)

Beaudoin, A. J.; Obstalecki, M.; Storer, R.; Tayon, W.; Mach, J.; Kenesei, P.; Lienert, U.

2012-01-01

High energy diffraction microscopy is used to measure the crystallographic orientation and evolution of lattice strain in an Al Li alloy. The relative spatial arrangement of the several pancake-shaped grains in a tensile sample is determined through in situ and ex situ techniques. A model for crystal plasticity with continuity of lattice spin is posed, where grains are represented by layers in a finite element mesh following the arrangement indicated by experiment. Comparison is drawn between experiment and simulation.

Relief diffracted elements recorded on absorbent photopolymers.

PubMed

Gallego, S; Márquez, A; Ortuño, M; Francés, J; Pascual, I; Beléndez, A

2012-05-07

Relief surface changes provide interesting possibilities for storing diffractive optical elements on photopolymers and are an important source of information for characterizing and understanding the material behavior. In this paper we use a 3-dimensional model, based on direct parameter measurements, for predicting the relief structures generated on without-coverplate photopolymers. We have analyzed different spatial frequency and recording intensity distributions such as binary and blazed periodic patterns. This model was successfully applied to different photopolymers with different values of monomer diffusion.

Detection of expansion at large angle grain boundaries using electron diffraction

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

Balluffi, R.W.; Bristowe, P.D.

1984-02-01

Lamarre and Sass (LS) (Scripta Metall. 17: 1141(1983)) observed a grain boundary electron diffraction effect from a large angle twist boundary which they claim can be used to obtain the volume expansion at the grain boundary in a direction normal to it. This paper considers the case where the intensity from the grain boundary region, is close to lattice reflections on the same element of the boundary diffraction lattice. Analysis of this complex problem show that the simplified model of LS is misleading in this case. (DLC)

Phase modulation due to crystal diffraction by ptychographic imaging

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

Civita, M.; Diaz, A.; Bean, R. J.

Solving the phase problem in x-ray crystallography has occupied a considerable scientific effort in the 20th century and led to great advances in structural science. Here we use x-ray ptychography to demonstrate an interference method which measures the phase of the beam transmitted through a crystal, relative to the incoming beam, when diffraction takes place. The observed phase change of the direct beam through a small gold crystal is found to agree with both a quasikinematical model and full dynamical theories of diffraction. Our discovery of a diffraction contrast mechanism will enhance the interpretation of data obtained from crystalline samplesmore » using the ptychography method, which provides some of the most accurate x-ray phase-contrast images.« less

Phase modulation due to crystal diffraction by ptychographic imaging

DOE PAGES

Civita, M.; Diaz, A.; Bean, R. J.; ...

2018-03-06

Solving the phase problem in x-ray crystallography has occupied a considerable scientific effort in the 20th century and led to great advances in structural science. Here we use x-ray ptychography to demonstrate an interference method which measures the phase of the beam transmitted through a crystal, relative to the incoming beam, when diffraction takes place. The observed phase change of the direct beam through a small gold crystal is found to agree with both a quasikinematical model and full dynamical theories of diffraction. Our discovery of a diffraction contrast mechanism will enhance the interpretation of data obtained from crystalline samplesmore » using the ptychography method, which provides some of the most accurate x-ray phase-contrast images.« less

Phase modulation due to crystal diffraction by ptychographic imaging

NASA Astrophysics Data System (ADS)

Civita, M.; Diaz, A.; Bean, R. J.; Shabalin, A. G.; Gorobtsov, O. Yu.; Vartanyants, I. A.; Robinson, I. K.

2018-03-01

Solving the phase problem in x-ray crystallography has occupied a considerable scientific effort in the 20th century and led to great advances in structural science. Here we use x-ray ptychography to demonstrate an interference method which measures the phase of the beam transmitted through a crystal, relative to the incoming beam, when diffraction takes place. The observed phase change of the direct beam through a small gold crystal is found to agree with both a quasikinematical model and full dynamical theories of diffraction. Our discovery of a diffraction contrast mechanism will enhance the interpretation of data obtained from crystalline samples using the ptychography method, which provides some of the most accurate x-ray phase-contrast images.

Accounting for partiality in serial crystallography using ray-tracing principles.

PubMed

Kroon-Batenburg, Loes M J; Schreurs, Antoine M M; Ravelli, Raimond B G; Gros, Piet

2015-09-01

Serial crystallography generates `still' diffraction data sets that are composed of single diffraction images obtained from a large number of crystals arbitrarily oriented in the X-ray beam. Estimation of the reflection partialities, which accounts for the expected observed fractions of diffraction intensities, has so far been problematic. In this paper, a method is derived for modelling the partialities by making use of the ray-tracing diffraction-integration method EVAL. The method estimates partialities based on crystal mosaicity, beam divergence, wavelength dispersion, crystal size and the interference function, accounting for crystallite size. It is shown that modelling of each reflection by a distribution of interference-function weighted rays yields a `still' Lorentz factor. Still data are compared with a conventional rotation data set collected from a single lysozyme crystal. Overall, the presented still integration method improves the data quality markedly. The R factor of the still data compared with the rotation data decreases from 26% using a Monte Carlo approach to 12% after applying the Lorentz correction, to 5.3% when estimating partialities by EVAL and finally to 4.7% after post-refinement. The merging R(int) factor of the still data improves from 105 to 56% but remains high. This suggests that the accuracy of the model parameters could be further improved. However, with a multiplicity of around 40 and an R(int) of ∼50% the merged still data approximate the quality of the rotation data. The presented integration method suitably accounts for the partiality of the observed intensities in still diffraction data, which is a critical step to improve data quality in serial crystallography.

Realistic inversion of diffraction data for an amorphous solid: The case of amorphous silicon

NASA Astrophysics Data System (ADS)

Pandey, Anup; Biswas, Parthapratim; Bhattarai, Bishal; Drabold, D. A.

2016-12-01

We apply a method called "force-enhanced atomic refinement" (FEAR) to create a computer model of amorphous silicon (a -Si) based upon the highly precise x-ray diffraction experiments of Laaziri et al. [Phys. Rev. Lett. 82, 3460 (1999), 10.1103/PhysRevLett.82.3460]. The logic underlying our calculation is to estimate the structure of a real sample a -Si using experimental data and chemical information included in a nonbiased way, starting from random coordinates. The model is in close agreement with experiment and also sits at a suitable energy minimum according to density-functional calculations. In agreement with experiments, we find a small concentration of coordination defects that we discuss, including their electronic consequences. The gap states in the FEAR model are delocalized compared to a continuous random network model. The method is more efficient and accurate, in the sense of fitting the diffraction data, than conventional melt-quench methods. We compute the vibrational density of states and the specific heat, and we find that both compare favorably to experiments.

Atomic structure solution of the complex quasicrystal approximant Al77Rh15Ru8 from electron diffraction data.

PubMed

Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa

2014-12-01

The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions.

Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

PubMed Central

2015-01-01

Elastic and inelastic close-coupling (CC) calculations have been used to extract information about the corrugation amplitude and the surface vibrational atomic displacement by fitting to several experimental diffraction patterns. To model the three-dimensional interaction between the He atom and the Bi(111) surface under investigation, a corrugated Morse potential has been assumed. Two different types of calculations are used to obtain theoretical diffraction intensities at three surface temperatures along the two symmetry directions. Type one consists of solving the elastic CC (eCC) and attenuating the corresponding diffraction intensities by a global Debye–Waller (DW) factor. The second one, within a unitary theory, is derived from merely solving the inelastic CC (iCC) equations, where no DW factor is necessary to include. While both methods arrive at similar predictions for the peak-to-peak corrugation value, the variance of the value obtained by the iCC method is much better. Furthermore, the more extensive calculation is better suited to model the temperature induced signal asymmetries and renders the inclusion for a second Debye temperature for the diffraction peaks futile. PMID:26257838

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.

Structural anomalies in undoped Gallium Arsenide observed in high resolution diffraction imaging with monochromatic synchrotron radiation

NASA Technical Reports Server (NTRS)

Steiner, B.; Kuriyama, M.; Dobbyn, R. C.; Laor, U.; Larson, D.; Brown, M.

1988-01-01

Novel, streak-like disruption features restricted to the plane of diffraction have recently been observed in images obtained by synchrotron radiation diffraction from undoped, semi-insulating gallium arsenide crystals. These features were identified as ensembles of very thin platelets or interfaces lying in (110) planes, and a structural model consisting of antiphase domain boundaries was proposed. We report here the other principal features observed in high resolution monochromatic synchrotron radiation diffraction images: (quasi) cellular structure; linear, very low-angle subgrain boundaries in (110) directions, and surface stripes in a (110) direction. In addition, we report systematic differences in the acceptance angle for images involving various diffraction vectors. When these observations are considered together, a unifying picture emerges. The presence of ensembles of thin (110) antiphase platelet regions or boundaries is generally consistent not only with the streak-like diffraction features but with the other features reported here as well. For the formation of such regions we propose two mechanisms, operating in parallel, that appear to be consistent with the various defect features observed by a variety of techniques.

Structural anomalies in undoped gallium arsenide observed in high-resolution diffraction imaging with monochromatic synchrotron radiation

NASA Technical Reports Server (NTRS)

Steiner, B.; Kuriyama, M.; Dobbyn, R. C.; Laor, U.; Larson, D.

1989-01-01

Novel, streak-like disruption features restricted to the plane of diffraction have recently been observed in images obtained by synchrotron radiation diffraction from undoped, semi-insulating gallium arsenide crystals. These features were identified as ensembles of very thin platelets or interfaces lying in (110) planes, and a structural model consisting of antiphase domain boundaries was proposed. We report here the other principal features observed in high resolution monochromatic synchrotron radiation diffraction images: (quasi) cellular structure; linear, very low-angle subgrain boundaries in (110) directions, and surface stripes in a (110) direction. In addition, we report systematic differences in the acceptance angle for images involving various diffraction vectors. When these observations are considered together, a unifying picture emerges. The presence of ensembles of thin (110) antiphase platelet regions or boundaries is generally consistent not only with the streak-like diffraction features but with the other features reported here as well. For the formation of such regions we propose two mechanisms, operating in parallel, that appear to be consistent with the various defect features observed by a variety of techniques.

Dijet production in $$\\sqrt{s}$$ = 7 TeV $pp$ collisions with large rapidity gaps at the ATLAS experiment

DOE PAGES

Aad, G.

2016-01-18

A 6.8 nb -1 sample of pp collision data collected under low-luminosity conditions at √s = 7 TeV by the ATLAS detector at the Large Hadron Collider is used to study diffractive dijet production. Events containing at least two jets with p T > 20 GeV are selected and analysed in terms of variables which discriminate between diffractive and non-diffractive processes. Cross sections are measured differentially in Δη F, the size of the observable forward region of pseudorapidity which is devoid of hadronic activity, and in an estimator, ξ¯, of the fractional momentum loss of the proton assuming single diffractivemore » dissociation (pp → pX). Model comparisons indicate a dominant non-diffractive contribution up to moderately large Δη F and small ξ¯, with a diffractive contribution which is significant at the highest Δη F and the lowest ξ¯. As a result, the rapidity-gap survival probability is estimated from comparisons of the data in this latter region with predictions based on diffractive parton distribution functions.« less

Biophysical modeling of forward scattering from bacterial colonies using scalar diffraction theory

NASA Astrophysics Data System (ADS)

Bae, Euiwon; Banada, Padmapriya P.; Huff, Karleigh; Bhunia, Arun K.; Robinson, J. Paul; Hirleman, E. Daniel

2007-06-01

A model for forward scattering from bacterial colonies is presented. The colonies of interest consist of approximately 1012-1013 individual bacteria densely packed in a configuration several millimeters in diameter and approximately 0.1-0.2 mm in thickness. The model is based on scalar diffraction theory and accounts for amplitude and phase modulation created by three macroscopic properties of the colonies: phase modulation due to the surface topography, phase modulation due to the radial structure observed from some strains and species, and diffraction from the outline of the colony. Phase contrast and confocal microscopy were performed to provide quantitative information on the shape and internal structure of the colonies. The computed results showed excellent agreement with the experimental scattering data for three different Listeria species: Listeria innocua, Listeria ivanovii, and Listeria monocytogenes. The results provide a physical explanation for the unique and distinctive scattering signatures produced by colonies of closely related Listeria species and support the efficacy of forward scattering for rapid detection and classification of pathogens without tagging.

Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase

PubMed Central

2013-01-01

Background Hydrogen atoms represent about half of the total number of atoms in proteins and are often involved in substrate recognition and catalysis. Unfortunately, X-ray protein crystallography at usual resolution fails to access directly their positioning, mainly because light atoms display weak contributions to diffraction. However, sub-Ångstrom diffraction data, careful modeling and a proper refinement strategy can allow the positioning of a significant part of hydrogen atoms. Results A comprehensive study on the X-ray structure of the diisopropyl-fluorophosphatase (DFPase) was performed, and the hydrogen atoms were modeled, including those of solvent molecules. This model was compared to the available neutron structure of DFPase, and differences in the protein and the active site solvation were noticed. Conclusions A further examination of the DFPase X-ray structure provides substantial evidence about the presence of an activated water molecule that may constitute an interesting piece of information as regard to the enzymatic hydrolysis mechanism. PMID:23915572

Scattered acoustic field above a grating of parallel rectangular cavities

NASA Astrophysics Data System (ADS)

Khanfir, A.; Faiz, A.; Ducourneau, J.; Chatillon, J.; Skali Lami, S.

2013-02-01

The aim of this research project was to predict the sound pressure above a wall facing composed of N parallel rectangular cavities. The diffracted acoustic field is processed by generalizing the Kobayashi Potential (KP) method used for determining the electromagnetic field diffracted by a rectangular cavity set in a thick screen. This model enables the diffracted field to be expressed in modal form. Modal amplitudes are subsequently calculated using matrix equations obtained by enforcing boundary conditions. Solving these equations allows the determination of the total reflected acoustic field above the wall facing. This model was compared with experimental results obtained in a semi-anechoic room for a single cavity, a periodic array of three rectangular cavities and an aperiodic grating of nine rectangular cavities of different size and spacing. These facings were insonified by an incident spherical acoustic field, which was decomposed into plane waves. The validity of this model is supported by the agreement between the numerical and experimental results observed.

Diffraction-based overlay measurement on dedicated mark using rigorous modeling method

NASA Astrophysics Data System (ADS)

Lu, Hailiang; Wang, Fan; Zhang, Qingyun; Chen, Yonghui; Zhou, Chang

2012-03-01

Diffraction Based Overlay (DBO) is widely evaluated by numerous authors, results show DBO can provide better performance than Imaging Based Overlay (IBO). However, DBO has its own problems. As well known, Modeling based DBO (mDBO) faces challenges of low measurement sensitivity and crosstalk between various structure parameters, which may result in poor accuracy and precision. Meanwhile, main obstacle encountered by empirical DBO (eDBO) is that a few pads must be employed to gain sufficient information on overlay-induced diffraction signature variations, which consumes more wafer space and costs more measuring time. Also, eDBO may suffer from mark profile asymmetry caused by processes. In this paper, we propose an alternative DBO technology that employs a dedicated overlay mark and takes a rigorous modeling approach. This technology needs only two or three pads for each direction, which is economic and time saving. While overlay measurement error induced by mark profile asymmetry being reduced, this technology is expected to be as accurate and precise as scatterometry technologies.

Prediction of the light scattering patterns from bacteria colonies by a time-resolved reaction-diffusion model and the scalar diffraction theory

NASA Astrophysics Data System (ADS)

Bae, Euiwon; Bai, Nan; Aroonnual, Amornrat; Bhunia, Arun K.; Robinson, J. Paul; Hirleman, E. Daniel

2009-05-01

In order to maximize the utility of the optical scattering technology in the area of bacterial colony identification, it is necessary to have a thorough understanding of how bacteria species grow into different morphological aggregation and subsequently function as distinctive optical amplitude and phase modulators to alter the incoming Gaussian laser beam. In this paper, a 2-dimentional reaction-diffusion (RD) model with nutrient concentration, diffusion coefficient, and agar hardness as variables is investigated to explain the correlation between the various environmental parameters and the distinctive morphological aggregations formed by different bacteria species. More importantly, the morphological change of the bacterial colony against time is demonstrated by this model, which is able to characterize the spatio-temporal patterns formed by the bacteria colonies over their entire growth curve. The bacteria population density information obtained from the RD model is mathematically converted to the amplitude/phase modulation factor used in the scalar diffraction theory which predicts the light scattering patterns for bacterial colonies. The conclusions drawn from the RD model combined with the scalar diffraction theory are useful in guiding the design of the optical scattering instrument aiming at bacteria colony detection and classification.

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.

Accounting for partiality in serial crystallography using ray-tracing principles

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

Kroon-Batenburg, Loes M. J., E-mail: l.m.j.kroon-batenburg@uu.nl; Schreurs, Antoine M. M.; Ravelli, Raimond B. G.

Serial crystallography generates partial reflections from still diffraction images. Partialities are estimated with EVAL ray-tracing simulations, thereby improving merged reflection data to a similar quality as conventional rotation data. Serial crystallography generates ‘still’ diffraction data sets that are composed of single diffraction images obtained from a large number of crystals arbitrarily oriented in the X-ray beam. Estimation of the reflection partialities, which accounts for the expected observed fractions of diffraction intensities, has so far been problematic. In this paper, a method is derived for modelling the partialities by making use of the ray-tracing diffraction-integration method EVAL. The method estimates partialitiesmore » based on crystal mosaicity, beam divergence, wavelength dispersion, crystal size and the interference function, accounting for crystallite size. It is shown that modelling of each reflection by a distribution of interference-function weighted rays yields a ‘still’ Lorentz factor. Still data are compared with a conventional rotation data set collected from a single lysozyme crystal. Overall, the presented still integration method improves the data quality markedly. The R factor of the still data compared with the rotation data decreases from 26% using a Monte Carlo approach to 12% after applying the Lorentz correction, to 5.3% when estimating partialities by EVAL and finally to 4.7% after post-refinement. The merging R{sub int} factor of the still data improves from 105 to 56% but remains high. This suggests that the accuracy of the model parameters could be further improved. However, with a multiplicity of around 40 and an R{sub int} of ∼50% the merged still data approximate the quality of the rotation data. The presented integration method suitably accounts for the partiality of the observed intensities in still diffraction data, which is a critical step to improve data quality in serial crystallography.« less

Super-resolution biomolecular crystallography with low-resolution data.

PubMed

Schröder, Gunnar F; Levitt, Michael; Brunger, Axel T

2010-04-22

X-ray diffraction plays a pivotal role in the understanding of biological systems by revealing atomic structures of proteins, nucleic acids and their complexes, with much recent interest in very large assemblies like the ribosome. As crystals of such large assemblies often diffract weakly (resolution worse than 4 A), we need methods that work at such low resolution. In macromolecular assemblies, some of the components may be known at high resolution, whereas others are unknown: current refinement methods fail as they require a high-resolution starting structure for the entire complex. Determining the structure of such complexes, which are often of key biological importance, should be possible in principle as the number of independent diffraction intensities at a resolution better than 5 A generally exceeds the number of degrees of freedom. Here we introduce a method that adds specific information from known homologous structures but allows global and local deformations of these homology models. Our approach uses the observation that local protein structure tends to be conserved as sequence and function evolve. Cross-validation with R(free) (the free R-factor) determines the optimum deformation and influence of the homology model. For test cases at 3.5-5 A resolution with known structures at high resolution, our method gives significant improvements over conventional refinement in the model as monitored by coordinate accuracy, the definition of secondary structure and the quality of electron density maps. For re-refinements of a representative set of 19 low-resolution crystal structures from the Protein Data Bank, we find similar improvements. Thus, a structure derived from low-resolution diffraction data can have quality similar to a high-resolution structure. Our method is applicable to the study of weakly diffracting crystals using X-ray micro-diffraction as well as data from new X-ray light sources. Use of homology information is not restricted to X-ray crystallography and cryo-electron microscopy: as optical imaging advances to subnanometre resolution, it can use similar tools.

A prediction model of signal degradation in LMSS for urban areas

NASA Technical Reports Server (NTRS)

Matsudo, Takashi; Minamisono, Kenichi; Karasawa, Yoshio; Shiokawa, Takayasu

1993-01-01

A prediction model of signal degradation in a Land Mobile Satellite Service (LMSS) for urban areas is proposed. This model treats shadowing effects caused by buildings statistically and can predict a Cumulative Distribution Function (CDF) of signal diffraction losses in urban areas as a function of system parameters such as frequency and elevation angle and environmental parameters such as number of building stories and so on. In order to examine the validity of the model, we compared the percentage of locations where diffraction losses were smaller than 6 dB obtained by the CDF with satellite visibility measured by a radiometer. As a result, it was found that this proposed model is useful for estimating the feasibility of providing LMSS in urban areas.

The influence of incommensurability on the long-range periodicity of the Pd(100)-(√{ 5 } ×√{ 5 })R27°-PdO(101)

NASA Astrophysics Data System (ADS)

Shipilin, Mikhail; Stierle, Andreas; Merte, Lindsay R.; Gustafson, Johan; Hejral, Uta; Martin, Natalia M.; Zhang, Chu; Franz, Dirk; Kilic, Volkan; Lundgren, Edvin

2017-06-01

The structural model of the (√{ 5 } ×√{ 5 })R27°-PdO(101) surface oxide grown on Pd(100) has been proposed and refined by a number of authors over more than a decade. In the current contribution we discuss the long-range periodicity of this structure arising along one of the crystallographic directions due to its incommensurability with the substrate. Analyzing the results of surface sensitive diffraction studies, we determined a slight distortion of the previously reported perfect (√{ 5 } ×√{ 5 })R27° surface oxide unit cell. Considering it, we were able to achieve both qualitatively and quantitatively better fit to the experimental diffraction data than it was possible for the perfect structure. Further, taking into account the experimentally obtained scanning tunneling microscopy data and closely examining high-resolution patterns recorded by means of high-energy surface X-ray diffraction, we developed a qualitative structural model based on a larger non-orthogonal surface unit cell to shed more light on the long-range order of the PdO(101) surface oxide. The model comprises a shift of the atoms of the PdO perpendicularly to the direction of the incommensurability to correct for it. This structural model reproduces the fine details of the high-resolution diffraction patterns and qualitatively explains the periodic stripes of structural distortion observed in the images recorded by a scanning tunneling microscope.

Holographic Formation of Diffraction Elements for Transformation of Light Beams in Liquid Crystal - Photopolymer Compositions

NASA Astrophysics Data System (ADS)

Semkin, A. O.; Sharangovich, S. N.

2018-03-01

A theoretical model of holographic formation of diffractive optical elements for transformation of light beam field into Bessel-like fields in liquid crystal - photopolymer (LC-PPM) composite materials with a dyesensitizer is developed. Results of numerical modeling of kinetics ofvariation of the refractive index of a material in the process of formation with different relationships between the photopolymerization rates and diffusion processes are presented. Based on the results of numerical simulation, it is demonstrated that when the photopolarization process dominates, the diffractive element being formed is distorted. This leads to a change in the light field distribution at its output and consequently, to ineffective transformation of the reading beam. Thus, the necessity of optimizing of the recording conditions and of the prepolymeric composition to increase the transformation efficiency of light beam fields is demonstrated.

The practical Pomeron for high energy proton collimation

NASA Astrophysics Data System (ADS)

Appleby, R. B.; Barlow, R. J.; Molson, J. G.; Serluca, M.; Toader, A.

2016-10-01

We present a model which describes proton scattering data from ISR to Tevatron energies, and which can be applied to collimation in high energy accelerators, such as the LHC and FCC. Collimators remove beam halo particles, so that they do not impinge on vulnerable regions of the machine, such as the superconducting magnets and the experimental areas. In simulating the effect of the collimator jaws it is crucial to model the scattering of protons at small momentum transfer t, as these protons can subsequently survive several turns of the ring before being lost. At high energies these soft processes are well described by Pomeron exchange models. We study the behaviour of elastic and single-diffractive dissociation cross sections over a wide range of energy, and show that the model can be used as a global description of the wide variety of high energy elastic and diffractive data presently available. In particular it models low mass diffraction dissociation, where a rich resonance structure is present, and thus predicts the differential and integrated cross sections in the kinematical range appropriate to the LHC. We incorporate the physics of this model into the beam tracking code MERLIN and use it to simulate the resulting loss maps of the beam halo lost in the collimators in the LHC.

On the temperature dependence of H-U{sub iso} in the riding hydrogen model

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

Lübben, Jens; Volkmann, Christian; Grabowsky, Simon

The temperature dependence of hydrogen U{sub iso} and parent U{sub eq} in the riding hydrogen model is investigated by neutron diffraction, aspherical-atom refinements and QM/MM and MO/MO cluster calculations. Fixed values of 1.2 or 1.5 appear to be underestimated, especially at temperatures below 100 K. The temperature dependence of H-U{sub iso} in N-acetyl-l-4-hydroxyproline monohydrate is investigated. Imposing a constant temperature-independent multiplier of 1.2 or 1.5 for the riding hydrogen model is found to be inaccurate, and severely underestimates H-U{sub iso} below 100 K. Neutron diffraction data at temperatures of 9, 150, 200 and 250 K provide benchmark results for thismore » study. X-ray diffraction data to high resolution, collected at temperatures of 9, 30, 50, 75, 100, 150, 200 and 250 K (synchrotron and home source), reproduce neutron results only when evaluated by aspherical-atom refinement models, since these take into account bonding and lone-pair electron density; both invariom and Hirshfeld-atom refinement models enable a more precise determination of the magnitude of H-atom displacements than independent-atom model refinements. Experimental efforts are complemented by computing displacement parameters following the TLS+ONIOM approach. A satisfactory agreement between all approaches is found.« less

FDTD-based optical simulations methodology for CMOS image sensors pixels architecture and process optimization

NASA Astrophysics Data System (ADS)

Hirigoyen, Flavien; Crocherie, Axel; Vaillant, Jérôme M.; Cazaux, Yvon

2008-02-01

This paper presents a new FDTD-based optical simulation model dedicated to describe the optical performances of CMOS image sensors taking into account diffraction effects. Following market trend and industrialization constraints, CMOS image sensors must be easily embedded into even smaller packages, which are now equipped with auto-focus and short-term coming zoom system. Due to miniaturization, the ray-tracing models used to evaluate pixels optical performances are not accurate anymore to describe the light propagation inside the sensor, because of diffraction effects. Thus we adopt a more fundamental description to take into account these diffraction effects: we chose to use Maxwell-Boltzmann based modeling to compute the propagation of light, and to use a software with an FDTD-based (Finite Difference Time Domain) engine to solve this propagation. We present in this article the complete methodology of this modeling: on one hand incoherent plane waves are propagated to approximate a product-use diffuse-like source, on the other hand we use periodic conditions to limit the size of the simulated model and both memory and computation time. After having presented the correlation of the model with measurements we will illustrate its use in the case of the optimization of a 1.75μm pixel.

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.

Development of acousto-optic spatial light modulator unit for effective control of light beam intensity and diffraction angle in 3D holographic display applications

NASA Astrophysics Data System (ADS)

Kondalkar, Vijay V.; Ryu, Geonhee; Lee, Yongbeom; Lee, Keekeun

2018-07-01

An acousto-optic (AO) based holographic display unit was developed using surface acoustic wave (SAW) with different wavelength to modulate the diffraction angles, intensities, and phases of light. The new configurations were employed to control two beams simultaneously by using a single chirp inter-digital transducer (IDT), and a micro-lens array was integrated at the end of the waveguide layer to focus the diffracted light on to the screen. Two incident light beams were simultaneously modulated by using different refractive grating periods generated from chirp IDT. A diffraction angle of about 5° was obtained by using a SAW with a frequency of 430 MHz. The increase in the SAW input power enhances the diffraction efficiency of the light beam at the exit. The obtained maximum diffraction efficiency is ~70% at a frequency of 430 MHz. The sloped shape of the waveguide entrance and a tall rounded Ni poles help in coupling the incident light to the waveguide layer. The diffracted beam was collected through the lens, which increased the intensity of light in the viewing plane. COMSOL multi-physics and coupling of mode (COM) modeling were performed to predict the device performance and compared with the experimental results.

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

NASA Astrophysics Data System (ADS)

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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.

Inversion of the anomalous diffraction approximation for variable complex index of refraction near unity. [numerical tests for water-haze aerosol model

NASA Technical Reports Server (NTRS)

Smith, C. B.

1982-01-01

The Fymat analytic inversion method for retrieving a particle-area distribution function from anomalous diffraction multispectral extinction data and total area is generalized to the case of a variable complex refractive index m(lambda) near unity depending on spectral wavelength lambda. Inversion tests are presented for a water-haze aerosol model. An upper-phase shift limit of 5 pi/2 retrieved an accurate peak area distribution profile. Analytical corrections using both the total number and area improved the inversion.

Diffracted field distributions from the HE11 mode in a hollow optical fibre for an atomic funnel

NASA Astrophysics Data System (ADS)

Ni, Yun; Liu, Nanchun; Yin, Jianping

2003-06-01

The diffracted near field distribution from an LP01 mode in a hollow optical fibre was recently calculated using a scalar model based on the weakly waveguiding approximation (Yoo et al 1999 J. Opt. B: Quantum Semiclass. Opt. 1 364). It showed a dominant Gaussian-like distribution with an increased axial intensity in the central region (not a doughnut-like distribution), so the diffracted output beam from the hollow fibre cannot be used to form an atomic funnel. Using exact solutions of the Maxwell equations based on a vector model, however, we calculate the electric field and intensity distributions of the HE11 mode in the same hollow fibre and study the diffracted near- and far-field distributions of the HE11-mode output beam under the Fresnel approximation. We analyse and compare the differences between the output beams from the HE11 and LP01 modes. Our study shows that both the near- and far-field intensity distributions of the HE11-mode output beam are doughnut-like and can be used to form a simple atomic funnel. However, it is not suitable to use the weakly waveguiding approximation to calculate the diffracted near-field distribution of the hollow fibre due to the greater refractive-index difference between the hollow region (n0 = 1) and the core (n1 = 1.45 or 1.5). Finally, the 3D intensity distribution of the HE11-mode output beam is modelled and the corresponding optical potentials for cold atoms are calculated. Some potential applications of the HE11-mode output beam in an atomic guide and funnel are briefly discussed.

Fourier-Based Diffraction Analysis of Live Caenorhabditis elegans.

PubMed

Magnes, Jenny; Hastings, Harold M; Raley-Susman, Kathleen M; Alivisatos, Clara; Warner, Adam; Hulsey-Vincent, Miranda

2017-09-13

This manuscript describes how to classify nematodes using temporal far-field diffraction signatures. A single C. elegans is suspended in a water column inside an optical cuvette. A 632 nm continuous wave HeNe laser is directed through the cuvette using front surface mirrors. A significant distance of at least 20-30 cm traveled after the light passes through the cuvette ensures a useful far-field (Fraunhofer) diffraction pattern. The diffraction pattern changes in real time as the nematode swims within the laser beam. The photodiode is placed off-center in the diffraction pattern. The voltage signal from the photodiode is observed in real time and recorded using a digital oscilloscope. This process is repeated for 139 wild type and 108 "roller" C. elegans. Wild type worms exhibit a rapid oscillation pattern in solution. The "roller" worms have a mutation in a key component of the cuticle that interferes with smooth locomotion. Time intervals that are not free of saturation and inactivity are discarded. It is practical to divide each average by its maximum to compare relative intensities. The signal for each worm is Fourier transformed so that the frequency pattern for each worm emerges. The signal for each type of worm is averaged. The averaged Fourier spectra for the wild type and the "roller" C. elegans are distinctly different and reveal that the dynamic worm shapes of the two different worm strains can be distinguished using Fourier analysis. The Fourier spectra of each worm strain match an approximate model using two different binary worm shapes that correspond to locomotory moments. The envelope of the averaged frequency distribution for actual and modeled worms confirms the model matches the data. This method can serve as a baseline for Fourier analysis for many microscopic species, as every microorganism will have its unique Fourier spectrum.

Accounting for partiality in serial crystallography using ray-tracing principles

PubMed Central

Kroon-Batenburg, Loes M. J.; Schreurs, Antoine M. M.; Ravelli, Raimond B. G.; Gros, Piet

2015-01-01

Serial crystallography generates ‘still’ diffraction data sets that are composed of single diffraction images obtained from a large number of crystals arbitrarily oriented in the X-ray beam. Estimation of the reflection partialities, which accounts for the expected observed fractions of diffraction intensities, has so far been problematic. In this paper, a method is derived for modelling the partialities by making use of the ray-tracing diffraction-integration method EVAL. The method estimates partialities based on crystal mosaicity, beam divergence, wavelength dispersion, crystal size and the interference function, accounting for crystallite size. It is shown that modelling of each reflection by a distribution of interference-function weighted rays yields a ‘still’ Lorentz factor. Still data are compared with a conventional rotation data set collected from a single lysozyme crystal. Overall, the presented still integration method improves the data quality markedly. The R factor of the still data compared with the rotation data decreases from 26% using a Monte Carlo approach to 12% after applying the Lorentz correction, to 5.3% when estimating partialities by EVAL and finally to 4.7% after post-refinement. The merging R int factor of the still data improves from 105 to 56% but remains high. This suggests that the accuracy of the model parameters could be further improved. However, with a multiplicity of around 40 and an R int of ∼50% the merged still data approximate the quality of the rotation data. The presented integration method suitably accounts for the partiality of the observed intensities in still diffraction data, which is a critical step to improve data quality in serial crystallography. PMID:26327370

Scattering of S waves diffracted at the core-mantle boundary: forward modelling

NASA Astrophysics Data System (ADS)

Emery, Valérie; Maupin, Valérie; Nataf, Henri-Claude

1999-11-01

The lowermost 200-300 km of the Earth's mantle, known as the D'' layer, is an extremely complex and heterogeneous region where transfer processes between the core and the mantle take place. Diffracted S waves propagate over large distances and are very sensitive to the velocity structure of this region. Strong variations of ampli-tudes and waveforms are observed on recordings from networks of broad-band seismic stations. We perform forward modelling of diffracted S waves in laterally heterogeneous structures in order to analyse whether or not these observations can be related to lateral inhomogeneities in D''. We combine the diffraction due to the core and the scattering due to small-scale volumetric heterogeneities (10-100 km) by coupling single scattering (Born approximation) with the Langer approximation, which describes Sdiff wave propagation. The influence on the direct as well as on the scattered wavefields of the CMB as well as of possible tunnelling in the core or in D'' is fully accounted for. The SH and the SV components of the diffracted waves are analysed, as well as their coupling. The modelling is applied in heterogeneous models with different geometries: isolated heterogeneities, vertical cylinders, horizontal inhomogeneities and random media. Amplitudes of scattered waves are weak and only velocity perturbations of the order of 10 per cent over a volume of 240 x 240 x 300 km3 produce visible effects on seismograms. The two polarizations of Sdiff have different radial sensitivities, the SH components being more sensitive to heterogeneities closer to the CMB. However, we do not observe significant time-shifts between the two components similar to those produced by anisotropy. The long-period Sdiff have a poor lateral resolution and average the velocity perturbations in their Fresnel zone. Random small-scale heterogeneities with +/- 10 per cent velocity contrast in the layer therefore have little effect on Sdiff, in contrast to their effect on PKIKP.

Implementation of diffraction in a ray-tracing model for the prediction of noise in open-plan offices.

PubMed

Chevret, P; Chatillon, J

2012-11-01

Sound prediction in open-plan offices is a real challenge because of the complexity of the layout of such offices, and therefore because of the multitude of acoustic phenomena involved. One such phenomenon, of primary importance, and not the least challenging of them, is the diffraction by screens and low dividers that usually partition the workspace. This paper describes implementing the equations of the Uniform Theory of Diffraction [McNamara et al. (1990). Introduction to the Uniform Theory of Diffraction (Artech House, Boston)] in an existing ray-tracing model initially dedicated to sound prediction in industrial premises. For the purposes of validation, a series of measurements was conducted in a semi-anechoic chamber in the same manner as Wang and Bradley [(2002). Appl. Acoust. 63, 849-866] but including real desktops instead of single screens. A first phase was dedicated to controlling the quality of the installation by making comparisons with McNamara's solution for a single screen on a rigid floor. Then, the validation itself was conducted with measurements on real desktops, first without a ceiling, and then with a rigid ceiling suspended above the double desk. The results of the comparisons between calculations and measurements in this configuration have demonstrated that the model is an effective tool for predicting sound levels in an open-plan office.

Relative contributions of scattering, diffraction and modal diffusion to focal ratio degradation in optical fibres

NASA Astrophysics Data System (ADS)

Haynes, D. M.; Withford, M. J.; Dawes, J. M.; Lawrence, J. S.; Haynes, R.

2011-06-01

Focal ratio degradation (FRD) is a major contributor to light loss in astronomical instruments employing multimode optical fibres. We present a powerful diagnostic model that uniquely quantifies the various sources of FRD in multimode fibres. There are three main phenomena that can contribute to FRD: scattering, diffraction and modal diffusion. We propose a Voigt FRD model where the diffraction and modal diffusion are modelled by the Gaussian component and the end-face scattering is modelled by the Lorentzian component. The Voigt FRD model can be deconvolved into its Gaussian and Lorentzian components and used to analyse the contribution of each of the three major components. We used the Voigt FRD model to analyse the FRD of modern astronomical grade fibre for variations in (i) end-face surface roughness, (ii) wavelength, (iii) fibre length and (iv) external fibre stress. The elevated FRD we observed was mostly due to external factors, i.e. fibre end effects such as surface roughness, subsurface damage and environmentally induced microbending caused by the epoxy, ferrules and fibre cable design. The Voigt FRD model has numerous applications such as a diagnostic tool for current fibre instrumentation that show elevated FRD, as a quality control method for fibre manufacture and fibre cable assembly and as a research and development tool for the characterization of new fibre technologies.

Bilateral reading performance of 4 multifocal intraocular lens models and a monofocal intraocular lens under bright lighting conditions.

PubMed

Rasp, Max; Bachernegg, Alexander; Seyeddain, Orang; Ruckhofer, Josef; Emesz, Martin; Stoiber, Josef; Grabner, Günther; Dexl, Alois K

2012-11-01

To compare changes in reading performance parameters after implantation of 4 multifocal intraocular lens (IOL) models and a monofocal IOL. Department of Ophthalmology, Paracelsus Medical University, Salzburg, Austria. Prospective randomized controlled clinical trial. Patients with bilateral cataract without additional ocular pathology were scheduled for bilateral implantation of Acri.Smart 48S monofocal, Acrysof Restor SN6AD3 apodized multifocal, AT LISA 366D diffractive multifocal, Tecnis ZMA00 diffractive multifocal, or Rezoom refractive multifocal IOLs. Bilateral corrected and uncorrected reading acuity, reading distance, mean and maximum reading speeds, and smallest log-scaled print size of a Radner reading chart were evaluated under bright lighting conditions (500 lux) using the Salzburg Reading Desk. Pupil size was not measured throughout the trial. The minimum follow-up was 12 months. The diffractive multifocal groups had significantly better uncorrected reading acuity and uncorrected smallest print size than the monofocal and refractive multifocal groups 1, 6, and 12 months postoperatively. The diffractive IOL groups had comparable uncorrected reading distance of approximately 32 cm, which was larger in the monofocal group (38.9 ± 8.4 cm) and refractive multifocal group (37.1 ± 7.3 cm) at the last visit. Patients with diffractive IOLs could read print sizes of approximately 0.74 to 0.87 mm, which was much better than in the monofocal and refractive multifocal groups. The diffractive AT LISA IOL provided the best reading speed values (mean and maximum, corrected and uncorrected). Multifocal IOLs with a diffractive component provided good reading performance that was significantly better than that obtained with a refractive multifocal or monofocal IOL. Drs. Grabner and Dexl were patent owners of the Salzburg Reading Desk technology (now owned by SRD-Vision, LLC). No other author has a financial or proprietary interest in any material or method mentioned. Copyright © 2012 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

Neutron diffraction studies of laser welding residual stresses

NASA Astrophysics Data System (ADS)

Petrov, Peter I.; Bokuchava, Gizo D.; Papushkin, Igor V.; Genchev, Gancho; Doynov, Nikolay; Michailov, Vesselin G.; Ormanova, Maria A.

2016-01-01

The residual stress and microstrain distribution induced by laser beam welding of the low-alloyed C45 steel plate was investigated using high-resolution time-of-flight (TOF) neutron diffraction. The neutron diffraction experiments were performed on FSD diffractometer at the IBR-2 pulsed reactor in FLNP JINR (Dubna, Russia). The experiments have shown that the residual stress distribution across weld seam exhibit typical alternating sign character as it was observed in our previous studies. The residual stress level is varying in the range from -60 MPa to 450 MPa. At the same time, the microstrain level exhibits sharp maxima at weld seam position with maximal level of 4.8·10-3. The obtained experimental results are in good agreement with FEM calculations according to the STAAZ model. The provided numerical model validated with measured data enables to study the influence of different conditions and process parameters on the development of residual welding stresses.

Numerical and neutron diffraction measurement of residual stress distribution in dissimilar weld

DOE PAGES

Eisazadeh, Hamid; Bunn, Jeffrey R.; Aidun, Daryush K.

2017-01-01

In this study, a model considering an asymmetric power heat distribution, temperature-dependent material properties, strain hardening and phase transformation was developed to predict temperature field and residual stress distribution in GTA dissimilar weld between austenitic stainless steel (304) and low carbon steel (1018). The effect of martensite formation on longitudinal and transverse residual stress distributions were investigated using both FE model and neutron diffraction measurement. The results indicate that martensitic phase has a significant influence on both residual stress components, i.e., transverse and longitudinal, and it not only can change the distribution shape of residual stress near the weld centermore » line but, also, can alter the peak value of the residual stresses. The calculated temperature and weld zone profile were in agreement with the experimental results. Favorable general agreement was also found between the calculated residual stress distribution and residual stress measurements by the neutron diffraction method.« less

Numerical and neutron diffraction measurement of residual stress distribution in dissimilar weld

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

Eisazadeh, Hamid; Bunn, Jeffrey R.; Aidun, Daryush K.

In this study, a model considering an asymmetric power heat distribution, temperature-dependent material properties, strain hardening and phase transformation was developed to predict temperature field and residual stress distribution in GTA dissimilar weld between austenitic stainless steel (304) and low carbon steel (1018). The effect of martensite formation on longitudinal and transverse residual stress distributions were investigated using both FE model and neutron diffraction measurement. The results indicate that martensitic phase has a significant influence on both residual stress components, i.e., transverse and longitudinal, and it not only can change the distribution shape of residual stress near the weld centermore » line but, also, can alter the peak value of the residual stresses. The calculated temperature and weld zone profile were in agreement with the experimental results. Favorable general agreement was also found between the calculated residual stress distribution and residual stress measurements by the neutron diffraction method.« less

Low-energy Auger electron diffraction: influence of multiple scattering and angular momentum

NASA Astrophysics Data System (ADS)

Chassé, A.; Niebergall, L.; Kucherenko, Yu.

2002-04-01

The angular dependence of Auger electrons excited from single-crystal surfaces is treated theoretically within a multiple-scattering cluster model taking into account the full Auger transition matrix elements. In particular the model has been used to discuss the influence of multiple scattering and angular momentum of the Auger electron wave on Auger electron diffraction (AED) patterns in the region of low kinetic energies. Theoretical results of AED patterns are shown and discussed in detail for Cu(0 0 1) and Ni(0 0 1) surfaces, respectively. Even though Cu and Ni are very similar in their electronic and scattering properties recently strong differences have been found in AED patterns measured in the low-energy region. It is shown that the differences may be caused to superposition of different electron diffraction effects in an energy-integrated experiment. A good agreement between available experimental and theoretical results has been achieved.

Aeroacoustic diffraction and dissipation by a short propeller cowl in subsonic flight

NASA Technical Reports Server (NTRS)

Martinez, Rudolph

1993-01-01

This report develops and applies an aeroacoustic diffraction theory for a duct, or cowl, placed around modelled sources of propeller noise. The regime of flight speed is high subsonic. The modelled cowl's inner wall contains a liner with axially variable properties. Its exterior is rigid. The analysis replaces both sides with an unsteady lifting surface coupled to a dynamic thickness problem. The resulting pair of aeroacoustic governing equations for a lined 'ring wing' is valid both for a passive and for an active liner. Their numerical solution yields the effective dipole and monopole distributions of the shrouding system and thereby determines the cowl-diffracted component of the total radiated field. The sample calculations here include a preliminary parametric search for that liner layout which maximizes the cowl's shielding effectiveness. The main conclusion of the study is that a short cowl, passively lined, should provide moderate reductions in propeller noise.

Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data.

PubMed

Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed

2012-11-01

New crystallographic tools were developed to access a more precise description of the spin-dependent electron density of magnetic crystals. The method combines experimental information coming from high-resolution X-ray diffraction (XRD) and polarized neutron diffraction (PND) in a unified model. A new algorithm that allows for a simultaneous refinement of the charge- and spin-density parameters against XRD and PND data is described. The resulting software MOLLYNX is based on the well known Hansen-Coppens multipolar model, and makes it possible to differentiate the electron spins. This algorithm is validated and demonstrated with a molecular crystal formed by a bimetallic chain, MnCu(pba)(H(2)O)(3)·2H(2)O, for which XRD and PND data are available. The joint refinement provides a more detailed description of the spin density than the refinement from PND data alone.

Normal incidence infrared modulator based on single quantum well intersubband transitions

NASA Astrophysics Data System (ADS)

Vandermeiren, W.; Stiens, J.; Shkerdin, G.; De Tandt, C.; Vounckx, R.

2014-01-01

An infrared modulator of which the working principle is based on evanescent wave generation and intersubband transitions in a single AlGaAs/GaAs quantum well is presented here. CO2 laser light at normal incidence is coupled to an evanescent wave by means of a sub-wavelength diffraction grating. Modulation of the zeroth order reflective mode is achieved by applying an electric field across the quantum well. The model for deriving the complex refractive index of the quantum well region is presented and used for numerical diffraction efficiency simulations as a function of the groove height and period. Two specimens with different groove heights were fabricated. Experiments are conducted at a wavelength of 10.6 µm. At this wavelength a relatively strong absolute modulation depth of about 20% could be observed. The experimental results are in good agreement with our model and diffraction efficiency calculations.

Optical diffraction for measurements of nano-mechanical bending

NASA Astrophysics Data System (ADS)

Hermans, Rodolfo I.; Dueck, Benjamin; Ndieyira, Joseph Wafula; McKendry, Rachel A.; Aeppli, Gabriel

2016-06-01

We explore and exploit diffraction effects that have been previously neglected when modelling optical measurement techniques for the bending of micro-mechanical transducers such as cantilevers for atomic force microscopy. The illumination of a cantilever edge causes an asymmetric diffraction pattern at the photo-detector affecting the calibration of the measured signal in the popular optical beam deflection technique (OBDT). The conditions that avoid such detection artefacts conflict with the use of smaller cantilevers. Embracing diffraction patterns as data yields a potent detection technique that decouples tilt and curvature and simultaneously relaxes the requirements on the illumination alignment and detector position through a measurable which is invariant to translation and rotation. We show analytical results, numerical simulations and physiologically relevant experimental data demonstrating the utility of the diffraction patterns. We offer experimental design guidelines and quantify possible sources of systematic error in OBDT. We demonstrate a new nanometre resolution detection method that can replace OBDT, where diffraction effects from finite sized or patterned cantilevers are exploited. Such effects are readily generalized to cantilever arrays, and allow transmission detection of mechanical curvature, enabling instrumentation with simpler geometry. We highlight the comparative advantages over OBDT by detecting molecular activity of antibiotic Vancomycin.

Diffraction-based analysis of tunnel size for a scaled external occulter testbed

NASA Astrophysics Data System (ADS)

Sirbu, Dan; Kasdin, N. Jeremy; Vanderbei, Robert J.

2016-07-01

For performance verification of an external occulter mask (also called a starshade), scaled testbeds have been developed to measure the suppression of the occulter shadow in the pupil plane and contrast in the image plane. For occulter experiments the scaling is typically performed by maintaining an equivalent Fresnel number. The original Princeton occulter testbed was oversized with respect to both input beam and shadow propagation to limit any diffraction effects due to finite testbed enclosure edges; however, to operate at realistic space-mission equivalent Fresnel numbers an extended testbed is currently under construction. With the longer propagation distances involved, diffraction effects due to the edge of the tunnel must now be considered in the experiment design. Here, we present a diffraction-based model of two separate tunnel effects. First, we consider the effect of tunnel-edge induced diffraction ringing upstream from the occulter mask. Second, we consider the diffraction effect due to clipping of the output shadow by the tunnel downstream from the occulter mask. These calculations are performed for a representative point design relevant to the new Princeton occulter experiment, but we also present an analytical relation that can be used for other propagation distances.

Symposium N: Materials and Devices for Thermal-to-Electric Energy Conversion

DTIC Science & Technology

2010-08-24

X - ray diffraction, transmission electron microscopy, scanning electron microscopy, and dynamic light scattering. Thermal conductivity measurements...SEM), X - ray diffraction (XRD) measurements as well as Raman spectroscopy. The results from these techniques indicate a clear modification...was examined by using scanning electron microscope (SEM; HITACHI S-4500 model) attached with an energy dispersive x - ray spectroscopy. The electrical

Application of powder X-ray diffraction in studying the compaction behavior of bulk pharmaceutical powders.

PubMed

Bandyopadhyay, Rebanta; Selbo, Jon; Amidon, Gregory E; Hawley, Michael

2005-11-01

This study investigates the effects of crystal lattice deformation on the powder X-ray diffraction (PXRD) patterns of compressed polycrystalline specimen (compacts/tablets) made from molecular, crystalline powders. The displacement of molecules and the corresponding adjustment of interplanar distances (d-spacings) between diffracting planes of PNU-288034 and PNU-177553, which have crystal habits with a high aspect ratio favoring preferred orientation during tableting, are demonstrated by shifts in the diffracted peak positions. The direction of shift in diffracted peak positions suggests a reduction of interplanar d-spacing in the crystals of PNU-288034 and PNU-177553 following compaction. There is also a general reduction of peak intensities following compression at the different compressive loads. The lattice strain representing the reduction in d-spacing is proportional to the original d-spacing of the uncompressed sample suggesting that, as with systems that obey a simple Hooke's law relationship, the further apart the planes of atoms/molecules within the lattice are, the easier it is for them to approach each other under compressive stresses. For a third model compound comprising more equant-shaped crystals of PNU-141659, the shift in diffracted peak positions are consistent with an expansion of lattice spacing after compression. This apparent anomaly is supported by the PXRD studies of the bulk powder consisting of fractured crystals where also, the shift in peak position suggests expansion of the lattice planes. Thus the crystals of PNU-141659 may be fracturing under the compressive loads used to produce the compacts. Additional studies are underway to relate the PXRD observations with the bulk tableting properties of these model compounds.

Lifetimes and spatio-temporal response of protein crystals in intense X-ray microbeams

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

Warkentin, Matthew A.; Atakisi, Hakan; Hopkins, Jesse B.

Serial synchrotron-based crystallography using intense microfocused X-ray beams, fast-framing detectors and protein microcrystals held at 300 K promises to expand the range of accessible structural targets and to increase overall structure-pipeline throughputs. To explore the nature and consequences of X-ray radiation damage under microbeam illumination, the time-, dose- and temperature-dependent evolution of crystal diffraction have been measured with maximum dose rates of 50 MGy s −1 . At all temperatures and dose rates, the integrated diffraction intensity for a fixed crystal orientation shows non-exponential decays with dose. Non-exponential decays are a consequence of non-uniform illumination and the resulting spatial evolution of diffracted intensitymore » within the illuminated crystal volume. To quantify radiation-damage lifetimes and the damage state of diffracting crystal regions, a revised diffraction-weighted dose (DWD) is defined and it is shown that for Gaussian beams the DWD becomes nearly independent of actual dose at large doses. An apparent delayed onset of radiation damage seen in some intensity–dose curves is in fact a consequence of damage. Intensity fluctuations at high dose rates may arise from the impulsive release of gaseous damage products. Accounting for these effects, data collection at the highest dose rates increases crystal radiation lifetimes near 300 K (but not at 100 K) by a factor of ∼1.5–2 compared with those observed at conventional dose rates. Improved quantification and modeling of the complex spatio-temporal evolution of protein microcrystal diffraction in intense microbeams will enable more efficient data collection, and will be essential in improving the accuracy of structure factors and structural models.« less

Lifetimes and spatio-temporal response of protein crystals in intense X-ray microbeams

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

Warkentin, Matthew A.; Atakisi, Hakan; Hopkins, Jesse B.

Serial synchrotron-based crystallography using intense microfocused X-ray beams, fast-framing detectors and protein microcrystals held at 300 K promises to expand the range of accessible structural targets and to increase overall structure-pipeline throughputs. To explore the nature and consequences of X-ray radiation damage under microbeam illumination, the time-, dose- and temperature-dependent evolution of crystal diffraction have been measured with maximum dose rates of 50 MGy s –1. At all temperatures and dose rates, the integrated diffraction intensity for a fixed crystal orientation shows non-exponential decays with dose. Non-exponential decays are a consequence of non-uniform illumination and the resulting spatial evolution ofmore » diffracted intensity within the illuminated crystal volume. To quantify radiation-damage lifetimes and the damage state of diffracting crystal regions, a revised diffraction-weighted dose (DWD) is defined and it is shown that for Gaussian beams the DWD becomes nearly independent of actual dose at large doses. An apparent delayed onset of radiation damage seen in some intensity–dose curves is in fact a consequence of damage. Intensity fluctuations at high dose rates may arise from the impulsive release of gaseous damage products. Accounting for these effects, data collection at the highest dose rates increases crystal radiation lifetimes near 300 K (but not at 100 K) by a factor of ~1.5–2 compared with those observed at conventional dose rates. As a result, improved quantification and modeling of the complex spatio-temporal evolution of protein microcrystal diffraction in intense microbeams will enable more efficient data collection, and will be essential in improving the accuracy of structure factors and structural models.« less

Lifetimes and spatio-temporal response of protein crystals in intense X-ray microbeams

DOE PAGES

Warkentin, Matthew A.; Atakisi, Hakan; Hopkins, Jesse B.; ...

2017-10-13

Serial synchrotron-based crystallography using intense microfocused X-ray beams, fast-framing detectors and protein microcrystals held at 300 K promises to expand the range of accessible structural targets and to increase overall structure-pipeline throughputs. To explore the nature and consequences of X-ray radiation damage under microbeam illumination, the time-, dose- and temperature-dependent evolution of crystal diffraction have been measured with maximum dose rates of 50 MGy s –1. At all temperatures and dose rates, the integrated diffraction intensity for a fixed crystal orientation shows non-exponential decays with dose. Non-exponential decays are a consequence of non-uniform illumination and the resulting spatial evolution ofmore » diffracted intensity within the illuminated crystal volume. To quantify radiation-damage lifetimes and the damage state of diffracting crystal regions, a revised diffraction-weighted dose (DWD) is defined and it is shown that for Gaussian beams the DWD becomes nearly independent of actual dose at large doses. An apparent delayed onset of radiation damage seen in some intensity–dose curves is in fact a consequence of damage. Intensity fluctuations at high dose rates may arise from the impulsive release of gaseous damage products. Accounting for these effects, data collection at the highest dose rates increases crystal radiation lifetimes near 300 K (but not at 100 K) by a factor of ~1.5–2 compared with those observed at conventional dose rates. As a result, improved quantification and modeling of the complex spatio-temporal evolution of protein microcrystal diffraction in intense microbeams will enable more efficient data collection, and will be essential in improving the accuracy of structure factors and structural models.« less

Lifetimes and spatio-temporal response of protein crystals in intense X-ray microbeams

DOE PAGES

Warkentin, Matthew A.; Atakisi, Hakan; Hopkins, Jesse B.; ...

2017-10-13

Serial synchrotron-based crystallography using intense microfocused X-ray beams, fast-framing detectors and protein microcrystals held at 300 K promises to expand the range of accessible structural targets and to increase overall structure-pipeline throughputs. To explore the nature and consequences of X-ray radiation damage under microbeam illumination, the time-, dose- and temperature-dependent evolution of crystal diffraction have been measured with maximum dose rates of 50 MGy s −1 . At all temperatures and dose rates, the integrated diffraction intensity for a fixed crystal orientation shows non-exponential decays with dose. Non-exponential decays are a consequence of non-uniform illumination and the resulting spatial evolution of diffracted intensitymore » within the illuminated crystal volume. To quantify radiation-damage lifetimes and the damage state of diffracting crystal regions, a revised diffraction-weighted dose (DWD) is defined and it is shown that for Gaussian beams the DWD becomes nearly independent of actual dose at large doses. An apparent delayed onset of radiation damage seen in some intensity–dose curves is in fact a consequence of damage. Intensity fluctuations at high dose rates may arise from the impulsive release of gaseous damage products. Accounting for these effects, data collection at the highest dose rates increases crystal radiation lifetimes near 300 K (but not at 100 K) by a factor of ∼1.5–2 compared with those observed at conventional dose rates. Improved quantification and modeling of the complex spatio-temporal evolution of protein microcrystal diffraction in intense microbeams will enable more efficient data collection, and will be essential in improving the accuracy of structure factors and structural models.« less

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.

On the convergence of the coupled-wave approach for lamellar diffraction gratings

NASA Technical Reports Server (NTRS)

Li, Lifeng; Haggans, Charles W.

1992-01-01

Among the many existing rigorous methods for analyzing diffraction of electromagnetic waves by diffraction gratings, the coupled-wave approach stands out because of its versatility and simplicity. It can be applied to volume gratings and surface relief gratings, and its numerical implementation is much simpler than others. In addition, its predictions were experimentally validated in several cases. These facts explain the popularity of the coupled-wave approach among many optical engineers in the field of diffractive optics. However, a comprehensive analysis of the convergence of the model predictions has never been presented, although several authors have recently reported convergence difficulties with the model when it is used for metallic gratings in TM polarization. Herein, three points are made: (1) in the TM case, the coupled-wave approach converges much slower than the modal approach of Botten et al; (2) the slow convergence is caused by the use of Fourier expansions for the permittivity and the fields in the grating region; and (3) is manifested by the slow convergence of the eigenvalues and the associated modal fields. The reader is assumed to be familiar with the mathematical formulations of the coupled-wave approach and the modal approach.

Structure of Aqueous Trehalose Solution by Neutron Diffraction and Structural Modeling.

PubMed

Olsson, Christoffer; Jansson, Helén; Youngs, Tristan; Swenson, Jan

2016-12-15

The molecular structure of an aqueous solution of the disaccharide trehalose (C 12 H 22 O 11 ) has been studied by neutron diffraction and empirical potential structure refinement modeling. Six different isotope compositions with 33 wt % trehalose (corresponding to 38 water molecules per trehalose molecule) were measured to ensure that water-water, trehalose-water, and trehalose-trehalose correlations were accurately determined. In fact, this is the first neutron diffraction study of an aqueous trehalose solution in which also the nonexchangeable hydrogen atoms in trehalose are deuterated. With this approach, it was possible to determine that (1) there is a substantial hydrogen bonding between trehalose and water (∼11 hydrogen bonds per trehalose molecule), which is in contrast to previous neutron diffraction studies, and (2) there is no tendency of clustering of trehalose, in contrast to what is generally observed by molecular dynamics simulations and experimentally found for other disaccharides. Thus, the results give the structural picture that trehalose prefers to interact with water and participate in a hydrogen-bonded network. This strong network character of the solution might be one of the key reasons for its extraordinary stabilization effect on biological materials.

Study of low speed flow cytometry for diffraction imaging with different chamber and nozzle designs.

PubMed

Sa, Yu; Feng, Yuanming; Jacobs, Kenneth M; Yang, Jun; Pan, Ran; Gkigkitzis, Ioannis; Lu, Jun Q; Hu, Xin-Hua

2013-11-01

Achieving effective hydrodynamic focusing and flow stability at low speed presents a challenging design task in flow cytometry for studying phenomena such as cell adhesion and diffraction imaging of cells with low-cost cameras. We have developed different designs of flow chamber and sheath nozzle to accomplish the above goal. A 3D computational model of the chambers has been established to simulate the fluid dynamics in different chamber designs and measurements have been performed to determine the velocity and size distributions of the core fluid from the nozzle. Comparison of the simulation data with experimental results shows good agreement. With the computational model significant insights were gained for optimization of the chamber design and improvement of the cell positioning accuracy for study of slow moving cells. The benefit of low flow speed has been demonstrated also by reduced blurring in the diffraction images of single cells. Based on these results, we concluded that the new designs of chamber and sheath nozzle produce stable hydrodynamic focusing of the core fluid at low speed and allow detailed study of cellular morphology under various rheological conditions using the diffraction imaging method. © 2013 International Society for Advancement of Cytometry.

Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source

PubMed Central

Munke, Anna; Andreasson, Jakob; Aquila, Andrew; Awel, Salah; Ayyer, Kartik; Barty, Anton; Bean, Richard J.; Berntsen, Peter; Bielecki, Johan; Boutet, Sébastien; Bucher, Maximilian; Chapman, Henry N.; Daurer, Benedikt J.; DeMirci, Hasan; Elser, Veit; Fromme, Petra; Hajdu, Janos; Hantke, Max F.; Higashiura, Akifumi; Hogue, Brenda G.; Hosseinizadeh, Ahmad; Kim, Yoonhee; Kirian, Richard A.; Reddy, Hemanth K.N.; Lan, Ti-Yen; Larsson, Daniel S.D.; Liu, Haiguang; Loh, N. Duane; Maia, Filipe R.N.C.; Mancuso, Adrian P.; Mühlig, Kerstin; Nakagawa, Atsushi; Nam, Daewoong; Nelson, Garrett; Nettelblad, Carl; Okamoto, Kenta; Ourmazd, Abbas; Rose, Max; van der Schot, Gijs; Schwander, Peter; Seibert, M. Marvin; Sellberg, Jonas A.; Sierra, Raymond G.; Song, Changyong; Svenda, Martin; Timneanu, Nicusor; Vartanyants, Ivan A.; Westphal, Daniel; Wiedorn, Max O.; Williams, Garth J.; Xavier, Paulraj Lourdu; Yoon, Chun Hong; Zook, James

2016-01-01

Single particle diffractive imaging data from Rice Dwarf Virus (RDV) were recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS). RDV was chosen as it is a well-characterized model system, useful for proof-of-principle experiments, system optimization and algorithm development. RDV, an icosahedral virus of about 70 nm in diameter, was aerosolized and injected into the approximately 0.1 μm diameter focused hard X-ray beam at the CXI instrument of LCLS. Diffraction patterns from RDV with signal to 5.9 Ångström were recorded. The diffraction data are available through the Coherent X-ray Imaging Data Bank (CXIDB) as a resource for algorithm development, the contents of which are described here. PMID:27478984

Diffraction efficiency calculations of polarization diffraction gratings with surface relief

NASA Astrophysics Data System (ADS)

Nazarova, D.; Sharlandjiev, P.; Berberova, N.; Blagoeva, B.; Stoykova, E.; Nedelchev, L.

2018-03-01

In this paper, we evaluate the optical response of a stack of two diffraction gratings of equal one-dimensional periodicity. The first one is a surface-relief grating structure; the second, a volume polarization grating. This model is based on our experimental results from polarization holographic recordings in azopolymer films. We used films of commercially available azopolymer (poly[1-[4-(3-carboxy-4-hydroxyphenylazo) benzenesulfonamido]-1,2-ethanediyl, sodium salt]), shortly denoted as PAZO. During the recording process, a polarization grating in the volume of the material and a relief grating on the film surface are formed simultaneously. In order to evaluate numerically the optical response of this “hybrid” diffraction structure, we used the rigorous coupled-wave approach (RCWA). It yields stable numerical solutions of Maxwell’s vector equations using the algebraic eigenvalue method.

Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source

DOE PAGES

Munke, Anna; Andreasson, Jakob; Aquila, Andrew; ...

2016-08-01

Single particle diffractive imaging data from Rice Dwarf Virus (RDV) were recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS). RDV was chosen as it is a well-characterized model system, useful for proof-of-principle experiments, system optimization and algorithm development. RDV, an icosahedral virus of about 70 nm in diameter, was aerosolized and injected into the approximately 0.1 μm diameter focused hard X-ray beam at the CXI instrument of LCLS. Diffraction patterns from RDV with signal to 5.9 Ångström were recorded. Here, the diffraction data are available through the Coherent X-ray Imaging Data Bank (CXIDB)more » as a resource for algorithm development, the contents of which are described here.« less

Diffraction study of duty-cycle error in ferroelectric quasi-phase-matching gratings with Gaussian beam illumination

NASA Astrophysics Data System (ADS)

Dwivedi, Prashant Povel; Kumar, Challa Sesha Sai Pavan; Choi, Hee Joo; Cha, Myoungsik

2016-02-01

Random duty-cycle error (RDE) is inherent in the fabrication of ferroelectric quasi-phase-matching (QPM) gratings. Although a small RDE may not affect the nonlinearity of QPM devices, it enhances non-phase-matched parasitic harmonic generations, limiting the device performance in some applications. Recently, we demonstrated a simple method for measuring the RDE in QPM gratings by analyzing the far-field diffraction pattern obtained by uniform illumination (Dwivedi et al. in Opt Express 21:30221-30226, 2013). In the present study, we used a Gaussian beam illumination for the diffraction experiment to measure noise spectra that are less affected by the pedestals of the strong diffraction orders. Our results were compared with our calculations based on a random grating model, demonstrating improved resolution in the RDE estimation.

Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source.

PubMed

Munke, Anna; Andreasson, Jakob; Aquila, Andrew; Awel, Salah; Ayyer, Kartik; Barty, Anton; Bean, Richard J; Berntsen, Peter; Bielecki, Johan; Boutet, Sébastien; Bucher, Maximilian; Chapman, Henry N; Daurer, Benedikt J; DeMirci, Hasan; Elser, Veit; Fromme, Petra; Hajdu, Janos; Hantke, Max F; Higashiura, Akifumi; Hogue, Brenda G; Hosseinizadeh, Ahmad; Kim, Yoonhee; Kirian, Richard A; Reddy, Hemanth K N; Lan, Ti-Yen; Larsson, Daniel S D; Liu, Haiguang; Loh, N Duane; Maia, Filipe R N C; Mancuso, Adrian P; Mühlig, Kerstin; Nakagawa, Atsushi; Nam, Daewoong; Nelson, Garrett; Nettelblad, Carl; Okamoto, Kenta; Ourmazd, Abbas; Rose, Max; van der Schot, Gijs; Schwander, Peter; Seibert, M Marvin; Sellberg, Jonas A; Sierra, Raymond G; Song, Changyong; Svenda, Martin; Timneanu, Nicusor; Vartanyants, Ivan A; Westphal, Daniel; Wiedorn, Max O; Williams, Garth J; Xavier, Paulraj Lourdu; Yoon, Chun Hong; Zook, James

2016-08-01

Single particle diffractive imaging data from Rice Dwarf Virus (RDV) were recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS). RDV was chosen as it is a well-characterized model system, useful for proof-of-principle experiments, system optimization and algorithm development. RDV, an icosahedral virus of about 70 nm in diameter, was aerosolized and injected into the approximately 0.1 μm diameter focused hard X-ray beam at the CXI instrument of LCLS. Diffraction patterns from RDV with signal to 5.9 Ångström were recorded. The diffraction data are available through the Coherent X-ray Imaging Data Bank (CXIDB) as a resource for algorithm development, the contents of which are described here.

Using in-situ diffraction, elastic plastic self-consistent models and microstructural analysis to interpret the low strain behavior of olivine polycrystals in the D-DIA apparatus

NASA Astrophysics Data System (ADS)

Burnley, P. C.; Kaboli, S.

2016-12-01

The textbook stress strain curve has an elastic response followed by a yield point and then plastic flow. Typically in rock deformation experiments the observed `elastic' behavior deviates from the Young's modulus because the mechanical response of the loading frame and friction in the sample assembly and between moving parts of the loading frame cannot be easily corrected for. Stress strain curves generated in a D-DIA apparatus used in conjunction with synchrotron x-rays should not have these problems because the sample length is measured directly by radiography and the stress in the sample is measured from the sample itself by x-ray diffraction. However, the sample's `elastic behavior', in many instances, still deviates from what is expected. For example, in constant strain rate experiments on both polycrystalline San Carlos olivine and fayalite olivine conducted at a variety of temperatures (25 - 1200 C) and pressures (4 and 7 GPa) although we are able to use elastic plastic self-consistent (EPSC) models to describe the plastic behavior of the olivine we are not able to fit the initial elastic behavior for all but the lowest temperature experiments. To a first approximation it appears that samples are generally more compliant than their elastic properties would predict and that the degree of softening is temperature dependent. For D-DIA experiments which have been conducted at strain rates of 10-5 /sec, there are not enough data points to really clarify what is happening in the elastic portion of the experiment. Therefore, we conducted a suite of low strain experiments at 5 x 10-6/sec at temperatures ranging from 400 C to 1200 C. For each experiment we fit the diffraction data using EPSC models. We will present the results from our diffraction analysis as well as detailed microstructural analysis of the experimental samples using electron backscatter diffraction (EBSD) and electron channeling contrast imaging (ECCI). The relative degree of relaxation observed for each grain population in the diffraction data as well as to the predictions of the EPSC model combined with the microstructural data, will be used create a more comprehensive picture of how individual grains and various grain populations contribute to the low strain mechanical behavior of the polycrystal.

Two-component duality and flavoring in the P+f model

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

Dash, J.W.; Jones, S.T.; Martin, A.

We show that modern Regge fits to rising ..pi..N total cross sections sigma/sub piN/ using the Harari-Freund P+f model of diffraction are not consistent with two-component duality. If a conventional Pomeron is chosen (dominant j-plane pole plus weak cuts), the resulting f is ''dual'' to the resonances plus one-half the background. Conversely, constraining the f-pole amplitude by duality does not allow a reasonable fit to sigma/sub piN/. In contrast, the P-f identity model of diffraction is shown to satisfy a modified form of two-component duality. We show that by incorporating flavoring renormalization, the P+f picture can be made consistent withmore » duality. The unflavored P intercept is 0.91 and the flavored P intercept is 1.1. Significant absorptive j-plane cuts are also required, though these are small enough to be consistent with dominant short-range order. Thus flavoring, which is so essential in P-f identity phenomenology, seems to play a positive role in diffraction scattering generally.« less

Accurately modeling Gaussian beam propagation in the context of Monte Carlo techniques

NASA Astrophysics Data System (ADS)

Hokr, Brett H.; Winblad, Aidan; Bixler, Joel N.; Elpers, Gabriel; Zollars, Byron; Scully, Marlan O.; Yakovlev, Vladislav V.; Thomas, Robert J.

2016-03-01

Monte Carlo simulations are widely considered to be the gold standard for studying the propagation of light in turbid media. However, traditional Monte Carlo methods fail to account for diffraction because they treat light as a particle. This results in converging beams focusing to a point instead of a diffraction limited spot, greatly effecting the accuracy of Monte Carlo simulations near the focal plane. Here, we present a technique capable of simulating a focusing beam in accordance to the rules of Gaussian optics, resulting in a diffraction limited focal spot. This technique can be easily implemented into any traditional Monte Carlo simulation allowing existing models to be converted to include accurate focusing geometries with minimal effort. We will present results for a focusing beam in a layered tissue model, demonstrating that for different scenarios the region of highest intensity, thus the greatest heating, can change from the surface to the focus. The ability to simulate accurate focusing geometries will greatly enhance the usefulness of Monte Carlo for countless applications, including studying laser tissue interactions in medical applications and light propagation through turbid media.

Structure of naturally hydrated ferrihydrite revealed through neutron diffraction and first-principles modeling

NASA Astrophysics Data System (ADS)

Chappell, Helen F.; Thom, William; Bowron, Daniel T.; Faria, Nuno; Hasnip, Philip J.; Powell, Jonathan J.

2017-08-01

Ferrihydrite, with a ``two-line'' x-ray diffraction pattern (2L-Fh), is the most amorphous of the iron oxides and is ubiquitous in both terrestrial and aquatic environments. It also plays a central role in the regulation and metabolism of iron in bacteria, algae, higher plants, and animals, including humans. In this study, we present a single-phase model for ferrihydrite that unifies existing analytical data while adhering to fundamental chemical principles. The primary particle is small (20-50 Å) and has a dynamic and variably hydrated surface, which negates long-range order; collectively, these features have hampered complete characterization and frustrated our understanding of the mineral's reactivity and chemical/biochemical function. Near and intermediate range neutron diffraction (NIMROD) and first-principles density functional theory (DFT) were employed in this study to generate and interpret high-resolution data of naturally hydrated, synthetic 2L-Fh at standard temperature. The structural optimization overcomes transgressions of coordination chemistry inherent within previously proposed structures, to produce a robust and unambiguous single-phase model.

Spectral Collocation Time-Domain Modeling of Diffractive Optical Elements

NASA Astrophysics Data System (ADS)

Hesthaven, J. S.; Dinesen, P. G.; Lynov, J. P.

1999-11-01

A spectral collocation multi-domain scheme is developed for the accurate and efficient time-domain solution of Maxwell's equations within multi-layered diffractive optical elements. Special attention is being paid to the modeling of out-of-plane waveguide couplers. Emphasis is given to the proper construction of high-order schemes with the ability to handle very general problems of considerable geometric and material complexity. Central questions regarding efficient absorbing boundary conditions and time-stepping issues are also addressed. The efficacy of the overall scheme for the time-domain modeling of electrically large, and computationally challenging, problems is illustrated by solving a number of plane as well as non-plane waveguide problems.

Revisiting the magnetic structure and charge ordering in La1 /3Sr2 /3FeO3 by neutron powder diffraction and Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Li, F.; Pomjakushin, V.; Mazet, T.; Sibille, R.; Malaman, B.; Yadav, R.; Keller, L.; Medarde, M.; Conder, K.; Pomjakushina, E.

2018-05-01

The magnetic ordering of La1 /3Sr2 /3FeO3 perovskite has been studied by neutron powder diffraction and 57Fe Mössbauer spectroscopy down to 2 K. From symmetry analysis, a chiral helical model and a collinear model are proposed to describe the magnetic structure. Both are commensurate, with propagation vector k =(0 ,0 ,1 ) in R 3 ¯c space group. In the former model, the magnetic moments of Fe adopt the magnetic space group P 3221 and have helical and antiferromagnetic ordering propagating along the c axis. The model allows only a single Fe site, with a magnetic moment of 3.46(2)μB at 2 K. In the latter model, the magnetic moments of iron ions adopt the magnetic space group C 2 /c or C 2'/c' and are aligned collinearly. The model allows the presence of two inequivalent Fe sites with magnetic moments of amplitude 3.26(3)μB and 3.67(2)μB, respectively. The neutron-diffraction pattern is equally well fitted by either model. The Mössbauer spectroscopy study suggests a single charge state Fe3.66 + above the magnetic transition and a charge disproportionation into Fe(3.66 -ζ )+ and Fe(3.66 +2 ζ )+ below the magnetic transition. The compatibility of the magnetic structure models with the Mössbauer spectroscopy results is discussed.

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.

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.

Dark localized structures in a cavity filled with a left-handed material

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

Tlidi, Mustapha; Kockaert, Pascal; Gelens, Lendert

2011-07-15

We consider a nonlinear passive optical cavity filled with left-handed and right-handed materials and driven by a coherent injected beam. We assume that both left-handed and right-handed materials possess a Kerr focusing type of nonlinearity. We show that close to the zero-diffraction regime, high-order diffraction allows us to stabilize dark localized structures in this device. These structures consist of dips in the transverse profile of the intracavity field and do not exist without high-order diffraction. We analyze the snaking bifurcation diagram associated with these structures. Finally, a realistic estimation of the model parameters is provided.

Diffractive-optical correlators: chances to make optical image preprocessing as intelligent as human vision

NASA Astrophysics Data System (ADS)

Lauinger, Norbert

2004-10-01

The human eye is a good model for the engineering of optical correlators. Three prominent intelligent functionalities in human vision could in the near future become realized by a new diffractive-optical hardware design of optical imaging sensors: (1) Illuminant-adaptive RGB-based color Vision, (2) Monocular 3D Vision based on RGB data processing, (3) Patchwise fourier-optical Object-Classification and Identification. The hardware design of the human eye has specific diffractive-optical elements (DOE's) in aperture and in image space and seems to execute the three jobs at -- or not far behind -- the loci of the images of objects.

Elastic scattering of low energy electrons in partially ionized dense semiclassical plasma

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

Dzhumagulova, K. N., E-mail: dzhumagulova.karlygash@gmail.com; Shalenov, E. O.; Ramazanov, T. S.

2015-08-15

Elastic scattering of electrons by hydrogen atoms in a dense semiclassical hydrogen plasma for low impact energies has been studied. Differential scattering cross sections were calculated within the effective model of electron-atom interaction taking into account the effect of screening as well as the quantum mechanical effect of diffraction. The calculations were carried out on the basis of the phase-function method. The influence of the diffraction effect on the Ramsauer–Townsend effect was studied on the basis of a comparison with results made within the effective polarization model of the Buckingham type.

The thin hot plume beneath Iceland

USGS Publications Warehouse

Allen, R.M.; Nolet, G.; Morgan, W.J.; Vogfjord, K.; Bergsson, B.H.; Erlendsson, P.; Foulger, G.R.; Jakobsdottir, S.; Julian, B.R.; Pritchard, M.; Ragnarsson, S.; Stefansson, R.

1999-01-01

We present the results of a seismological investigation of the frequency-dependent amplitude variations across Iceland using data from the HOTSPOT array currently deployed there. The array is composed of 30 broad-band PASSCAL instruments. We use the parameter t(*), defined in the usual manner from spectral ratios (Halderman and Davis 1991), to compare observed S-wave amplitude variations with those predicted due to both anelastic attenuation and diffraction effects. Four teleseismic events at a range of azimuths are used to measure t(*). A 2-D vertical cylindrical plume model with a Gaussian-shaped velocity anomaly is used to model the variations. That part of t(*) caused by attenuation was estimated by tracing a ray through IASP91, then superimposing our plume model velocity anomaly and calculating the path integral of 1/vQ. That part of t(*) caused by diffraction was estimated using a 2-D finite difference code to generate synthetic seismograms. The same spectral ratio technique used for the data was then used to extract a predicted t(*). The t(*) variations caused by anelastic attenuation are unable to account for the variations we observe, but those caused by diffraction do. We calculate the t(*) variations caused by diffraction for different plume models and obtain our best-fit plume, which exhibits good agreement between the observed and measured t(*). The best-fit plume model has a maximum S-velocity anomaly of - 12 per cent and falls to 1/e of its maximum at 100 km from the plume centre. This is narrower than previous estimates from seismic tomography, which are broadened and damped by the methods of tomography. This velocity model would suggest greater ray theoretical traveltime delays than observed. However, we find that for such a plume, wave-front healing effects at frequencies of 0.03-0.175 Hz (the frequency range used to pick S-wave arrivals) causes a 40 per cent reduction in traveltime delay, reducing the ray theoretical delay to that observed.

Modeling of Amorphous Calcium Carbonate

NASA Astrophysics Data System (ADS)

Sinha, Sourabh; Rez, Peter

2011-10-01

Many species (e.g. sea urchin) form amorphous calcium carbonate (ACC) precursor phases that subsequently transform into crystalline CaCO3. It is certainly possible that ACC might have up to 10 wt% Mg and ˜3 wt% of water. The structure of ACC and mechanisms by which it transforms to crystalline phase are still unknown. Our goal here is to determine an atomic structure model that is consistent with diffraction and IR measurements of ACC. For this purpose a calcite supercell with 24 formula units (120 atoms) was constructed. Various configurations with 6 Mg atoms substituting for Ca (6 wt%) and 3-5 H2O molecules (2.25- 3.75 wt%) inserted in the spaces between Ca atoms, were relaxed using VASP. Most noticeable effects were the tilts of CO3 groups and distortion of Ca sub-lattice, especially in the case of water. The distributions of nearest Ca-Ca distance and CO3 tilts were extracted from those configurations. We also performed the same analysis starting with aragonite. Sampling from above distributions we built models for amorphous calcite/aragonite of size ˜1700 nm^3. We found that the induced distortions were not enough to generate a diffraction pattern typical of an amorphous material. Next we studied diffraction pattern of several nano-crystallites as recent studies suggest that amorphous calcite might be composed of nano- crystallites. We could then generate a diffraction pattern that appeared similar to that from ACC, for a nano-crystallite of size ˜2 nm^3.

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 pattern simulation of cellulose fibrils using distributed and quantized pair distances

DOE PAGES

Zhang, Yan; Inouye, Hideyo; Crowley, Michael; ...

2016-10-14

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study.

PubMed

Dupraz, Maxime; Beutier, Guillaume; Rodney, David; Mordehai, Dan; Verdier, Marc

2015-06-01

Crystal defects induce strong distortions in diffraction patterns. A single defect alone can yield strong and fine features that are observed in high-resolution diffraction experiments such as coherent X-ray diffraction. The case of face-centred cubic nanocrystals is studied numerically and the signatures of typical defects close to Bragg positions are identified. Crystals of a few tens of nanometres are modelled with realistic atomic potentials and 'relaxed' after introduction of well defined defects such as pure screw or edge dislocations, or Frank or prismatic loops. Diffraction patterns calculated in the kinematic approximation reveal various signatures of the defects depending on the Miller indices. They are strongly modified by the dissociation of the dislocations. Selection rules on the Miller indices are provided, to observe the maximum effect of given crystal defects in the initial and relaxed configurations. The effect of several physical and geometrical parameters such as stacking fault energy, crystal shape and defect position are discussed. The method is illustrated on a complex structure resulting from the simulated nanoindentation of a gold nanocrystal.

Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study1

PubMed Central

Dupraz, Maxime; Beutier, Guillaume; Rodney, David; Mordehai, Dan; Verdier, Marc

2015-01-01

Crystal defects induce strong distortions in diffraction patterns. A single defect alone can yield strong and fine features that are observed in high-resolution diffraction experiments such as coherent X-ray diffraction. The case of face-centred cubic nanocrystals is studied numerically and the signatures of typical defects close to Bragg positions are identified. Crystals of a few tens of nanometres are modelled with realistic atomic potentials and ‘relaxed’ after introduction of well defined defects such as pure screw or edge dislocations, or Frank or prismatic loops. Diffraction patterns calculated in the kinematic approximation reveal various signatures of the defects depending on the Miller indices. They are strongly modified by the dissociation of the dislocations. Selection rules on the Miller indices are provided, to observe the maximum effect of given crystal defects in the initial and relaxed configurations. The effect of several physical and geometrical parameters such as stacking fault energy, crystal shape and defect position are discussed. The method is illustrated on a complex structure resulting from the simulated nanoindentation of a gold nanocrystal. PMID:26089755

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

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

Zhang, Yan; Inouye, Hideyo; Crowley, Michael

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. This algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

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

Zhang, Yan; Inouye, Hideyo; Crowley, Michael

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

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.

Material characterization using ultrasound tomography

NASA Astrophysics Data System (ADS)

Falardeau, Timothe; Belanger, Pierre

2018-04-01

Characterization of material properties can be performed using a wide array of methods e.g. X-ray diffraction or tensile testing. Each method leads to a limited set of material properties. This paper is interested in using ultrasound tomography to map speed of sound inside a material sample. The velocity inside the sample is directly related to its elastic properties. Recent develop-ments in ultrasound diffraction tomography have enabled velocity mapping of high velocity contrast objects using a combination of bent-ray time-of-flight tomography and diffraction tomography. In this study, ultrasound diffraction tomography was investigated using simulations in human bone phantoms. A finite element model was developed to assess the influence of the frequency, the number of transduction positions and the distance from the sample as well as to adapt the imaging algorithm. The average velocity in both regions of the bone phantoms were within 5% of the true value.

Exploring coherent electron excitation and migration dynamics by electron diffraction with ultrashort X-ray pulses.

PubMed

Yuan, Kai-Jun; Bandrauk, André D

2017-10-04

Exploring ultrafast charge migration is of great importance in biological and chemical reactions. We present a scheme to monitor attosecond charge migration in molecules by electron diffraction with spatial and temporal resolutions from ab initio numerical simulations. An ultraviolet pulse creates a coherent superposition of electronic states, after which a time-delayed attosecond X-ray pulse is used to ionize the molecule. It is found that diffraction patterns in the X-ray photoelectron spectra show an asymmetric structure, which is dependent on the time delay between the pump-probe pulses, encoding the information of molecular orbital symmetry and chemical bonding. We describe these phenomena by developing an electronic time-dependent ultrafast molecular photoionization model of a coherent superposition state. The periodical distortion of electron diffraction patterns illustrates the evolution of the electronic coherence, providing a tool for attosecond imaging of ultrafast molecular reaction processes.

Application of δ recycling to electron automated diffraction tomography data from inorganic crystalline nanovolumes.

PubMed

Rius, Jordi; Mugnaioli, Enrico; Vallcorba, Oriol; Kolb, Ute

2013-07-01

δ Recycling is a simple procedure for directly extracting phase information from Patterson-type functions [Rius (2012). Acta Cryst. A68, 399-400]. This new phasing method has a clear theoretical basis and was developed with ideal single-crystal X-ray diffraction data. On the other hand, introduction of the automated diffraction tomography (ADT) technique has represented a significant advance in electron diffraction data collection [Kolb et al. (2007). Ultramicroscopy, 107, 507-513]. When combined with precession electron diffraction, it delivers quasi-kinematical intensity data even for complex inorganic compounds, so that single-crystal diffraction data of nanometric volumes are now available for structure determination by direct methods. To check the tolerance of δ recycling to missing data-collection corrections and to deviations from kinematical behaviour of ADT intensities, δ recycling has been applied to differently shaped nanocrystals of various inorganic materials. The results confirm that it can phase ADT data very efficiently. In some cases even more complete structure models than those derived from conventional direct methods and least-squares refinement have been found. During this study it has been demonstrated that the Wilson-plot scaling procedure is largely insensitive to sample thickness variations and missing absorption corrections affecting electron ADT intensities.

Quality of image of grating target placed in model of human eye with corneal aberrations as observed through multifocal intraocular lenses.

PubMed

Inoue, Makoto; Noda, Toru; Mihashi, Toshifumi; Ohnuma, Kazuhiko; Bissen-Miyajima, Hiroko; Hirakata, Akito

2011-04-01

To evaluate the quality of the image of a grating target placed in a model eye viewed through multifocal intraocular lenses (IOLs). Laboratory investigation. Refractive (NXG1 or PY60MV) or diffractive (ZM900 or SA60D3) multifocal IOLs were placed in a fluid-filled model eye with human corneal aberrations. A United States Air Force resolution target was placed on the posterior surface of the model eye. A flat contact lens or a wide-field contact lens was placed on the cornea. The contrasts of the gratings were evaluated under endoillumination and compared to those obtained through a monofocal IOL. The grating images were clear when viewed through the flat contact lens and through the central far-vision zone of the NXG1 and PY60MV, although those through the near-vision zone were blurred and doubled. The images observed through the central area of the ZM900 with flat contact lens were slightly defocused but the images in the periphery were very blurred. The contrast decreased significantly in low frequencies (P<.001). The images observed through the central diffractive zone of the SA60D3 were slightly blurred, although the images in the periphery were clearer than that of the ZM900. The images were less blurred in all of the refractive and diffractive IOLs with the wide-field contact lens. Refractive and diffractive multifocal IOLs blur the grating target but less with the wide-angle viewing system. The peripheral multifocal optical zone may be more influential on the quality of the images with contact lens system. Copyright © 2011 Elsevier Inc. All rights reserved.

Highly-optimized TWSM software package for seismic diffraction modeling adapted for GPU-cluster

NASA Astrophysics Data System (ADS)

Zyatkov, Nikolay; Ayzenberg, Alena; Aizenberg, Arkady

2015-04-01

Oil producing companies concern to increase resolution capability of seismic data for complex oil-and-gas bearing deposits connected with salt domes, basalt traps, reefs, lenses, etc. Known methods of seismic wave theory define shape of hydrocarbon accumulation with nonsufficient resolution, since they do not account for multiple diffractions explicitly. We elaborate alternative seismic wave theory in terms of operators of propagation in layers and reflection-transmission at curved interfaces. Approximation of this theory is realized in the seismic frequency range as the Tip-Wave Superposition Method (TWSM). TWSM based on the operator theory allows to evaluate of wavefield in bounded domains/layers with geometrical shadow zones (in nature it can be: salt domes, basalt traps, reefs, lenses, etc.) accounting for so-called cascade diffraction. Cascade diffraction includes edge waves from sharp edges, creeping waves near concave parts of interfaces, waves of the whispering galleries near convex parts of interfaces, etc. The basic algorithm of TWSM package is based on multiplication of large-size matrices (make hundreds of terabytes in size). We use advanced information technologies for effective realization of numerical procedures of the TWSM. In particular, we actively use NVIDIA CUDA technology and GPU accelerators allowing to significantly improve the performance of the TWSM software package, that is important in using it for direct and inverse problems. The accuracy, stability and efficiency of the algorithm are justified by numerical examples with curved interfaces. TWSM package and its separate components can be used in different modeling tasks such as planning of acquisition systems, physical interpretation of laboratory modeling, modeling of individual waves of different types and in some inverse tasks such as imaging in case of laterally inhomogeneous overburden, AVO inversion.

Reflector antennas with low sidelobes, low cross polarization, and high aperture efficiency

NASA Technical Reports Server (NTRS)

Faigen, I. M.; Reichert, C. F.; Sletten, C. J.; Shore, R. A.

1984-01-01

Techniques are presented for computing the horn near field patterns on the subreflectors and for correcting the phase center errors of the horn pattern by shaping the subreflector surface. The diffraction pattern computations for scanned beams are described. The effects of dish aperture diffraction on pattern bandwidth are investigated. A model antenna consisting of a reflector, shaped subreflector, and corrugated feed horn is described.

Families of stable solitons and excitations in the PT-symmetric nonlinear Schrödinger equations with position-dependent effective masses.

PubMed

Chen, Yong; Yan, Zhenya; Mihalache, Dumitru; Malomed, Boris A

2017-04-28

Since the parity-time-([Formula: see text]-) symmetric quantum mechanics was put forward, fundamental properties of some linear and nonlinear models with [Formula: see text]-symmetric potentials have been investigated. However, previous studies of [Formula: see text]-symmetric waves were limited to constant diffraction coefficients in the ambient medium. Here we address effects of variable diffraction coefficient on the beam dynamics in nonlinear media with generalized [Formula: see text]-symmetric Scarf-II potentials. The broken linear [Formula: see text] symmetry phase may enjoy a restoration with the growing diffraction parameter. Continuous families of one- and two-dimensional solitons are found to be stable. Particularly, some stable solitons are analytically found. The existence range and propagation dynamics of the solitons are identified. Transformation of the solitons by means of adiabatically varying parameters, and collisions between solitons are studied too. We also explore the evolution of constant-intensity waves in a model combining the variable diffraction coefficient and complex potentials with globally balanced gain and loss, which are more general than [Formula: see text]-symmetric ones, but feature similar properties. Our results may suggest new experiments for [Formula: see text]-symmetric nonlinear waves in nonlinear nonuniform optical media.

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.

The Molecular Architecture for the Intermediate Filaments of Hard α -Keratin Based on the Superlattice Data Obtained from a Study of Mammals Using Synchrotron Fibre Diffraction

DOE PAGES

James, Veronica

2011-01-01

High- and low-angle X-ray diffraction studies of hard α -keratin have been studied, and various models have been proposed over the last 70 years. Most of these studies have been confined to one or two forms of alpha keratin. This high- and low-angle synchrotron fibre diffraction study extends the study to cover all available data for all known forms of hard α -keratin including hairs, fingernails, hooves, horn, and quills from mammals, marsupials, and a monotreme, and it confirms that the model proposed is universally acceptable for all mammals. A complete Bragg analysis of the meridional diffraction patterns, including multiple-timemore » exposures to verify any weak reflections, verified the existence of a superlattice consisting of two infinite lattices and three finite lattices. An analysis of the equatorial patterns establishes the radii of the oligomeric levels of dimers, tetramers, and intermediate filaments (IFs) together with the centre to centre distance for the IFs, thus confirming the proposed helices within helices molecular architecture for hard α -keratin. The results verify that the structure proposed by Feughelman and James meets the criteria for a valid α -keratin structure.« less

The Molecular Architecture for the Intermediate Filaments of Hard [alpha]-Keratin Based on the Superlattice Data Obtained from a Study ofMammals Using Synchrotron Fibre Diffraction

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

James, Veronica

2014-09-24

High- and low-angle X-ray diffraction studies of hard {alpha}-keratin have been studied, and various models have been proposed over the last 70 years. Most of these studies have been confined to one or two forms of alpha keratin. This high- and low-angle synchrotron fibre diffraction study extends the study to cover all available data for all known forms of hard {alpha}-keratin including hairs, fingernails, hooves, horn, and quills from mammals, marsupials, and a monotreme, and it confirms that the model proposed is universally acceptable for all mammals. A complete Bragg analysis of the meridional diffraction patterns, including multiple-time exposures tomore » verify any weak reflections, verified the existence of a superlattice consisting of two infinite lattices and three finite lattices. An analysis of the equatorial patterns establishes the radii of the oligomeric levels of dimers, tetramers, and intermediate filaments (IFs) together with the centre to centre distance for the IFs, thus confirming the proposed helices within helices molecular architecture for hard {alpha}-keratin. The results verify that the structure proposed by Feughelman and James meets the criteria for a valid {alpha}-keratin structure.« less

The Molecular Architecture for the Intermediate Filaments of Hard α -Keratin Based on the Superlattice Data Obtained from a Study of Mammals Using Synchrotron Fibre Diffraction

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

James, Veronica

High- and low-angle X-ray diffraction studies of hard α -keratin have been studied, and various models have been proposed over the last 70 years. Most of these studies have been confined to one or two forms of alpha keratin. This high- and low-angle synchrotron fibre diffraction study extends the study to cover all available data for all known forms of hard α -keratin including hairs, fingernails, hooves, horn, and quills from mammals, marsupials, and a monotreme, and it confirms that the model proposed is universally acceptable for all mammals. A complete Bragg analysis of the meridional diffraction patterns, including multiple-timemore » exposures to verify any weak reflections, verified the existence of a superlattice consisting of two infinite lattices and three finite lattices. An analysis of the equatorial patterns establishes the radii of the oligomeric levels of dimers, tetramers, and intermediate filaments (IFs) together with the centre to centre distance for the IFs, thus confirming the proposed helices within helices molecular architecture for hard α -keratin. The results verify that the structure proposed by Feughelman and James meets the criteria for a valid α -keratin structure.« less

PSF modeling by spikes simulations and wings measurements for the MOONS multi fiber spectrograph

NASA Astrophysics Data System (ADS)

Li Causi, G.; Lee, D.; Vitali, F.; Royer, F.; Oliva, E.

2016-08-01

The optical design of MOONS, the next generation thousand-fiber NIR spectrograph for the VLT, involves both on-axis reflective collimators and on-axis very fast reflective cameras, which yields both beam obstruction, due to fiber slit and detector support, and image spread, due to propagation within detector substrate. The need to model and control i) the effect of the diffraction spikes produced by these obstructions, ii) the detector-induced shape variation of the Point Spread Function (PSF), and iii) the intensity profile of the PSF wings, leads us to perform both simulations and lab measurements, in order to optimize the spider design and built a reliable PSF model, useful for simulate realistic raw images for testing the data reduction. Starting from the unobstructed PSF variation, as computed with the ZEMAX software, we numerically computed the diffraction spikes for different spider shapes, to which we added the PSF wing profile, as measured on a sample of the MOONS VPH diffraction grating. Finally, we implemented the PSF defocusing due to the thick detector (for the visible channel), we convolved the PSF with the fiber core image, and we added the optical ghosts, so finally obtaining a detailed and realistic PSF model, that we use for spectral extraction testing, cross talk estimation, and sensitivity predictions.

Digital model for X-ray diffraction with application to composition and strain determination in strained InAs/GaSb superlattices

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

Meng, Yifei; Kim, Honggyu; Zuo, Jian-Min

2014-07-07

We propose a digital model for high quality superlattices by including fluctuations in the superlattice periods. The composition and strain profiles are assumed to be coherent and persist throughout the superlattice. Using this model, we have significantly improved the fit with experimental X-ray diffraction data recorded from the nominal InAs/GaSb superlattice. The lattice spacing of individual layers inside the superlattice and the extent of interfacial intermixing are refined by including both (002) and (004) and their satellite peaks in the fitting. For the InAs/GaSb strained layer superlattice, results show: (i) the GaSb-on-InAs interface is chemically sharper than the InAs-on-GaSb interface,more » (ii) the GaSb layers experience compressive strain with In incorporation, (iii) there are interfacial strain associated with InSb-like bonds in GaSb and GaAs-like bonds in InAs, (iv) Sb substitutes a significant amount of In inside InAs layer near the InAs-on-GaSb interface. For support, we show that the composition profiles determined by X-ray diffraction are in good agreement with those obtained from atom probe tomography measurement. Comparison with the kinetic growth model shows a good agreement in terms of the composition profiles of anions, while the kinetic model underestimates the intermixing of cations.« less

Structure and texture analysis of PVC foils by neutron diffraction.

PubMed

Kalvoda, L; Dlouhá, M; Vratislav, S

2010-01-01

Crystalline order of molded and then bi-axially stretched foils prepared from atactic PVC resin is investigated by means of wide-angle neutron diffraction (WAND). The observed high-resolution WAND patterns of all samples are dominated by a sharp maximum corresponding to the inter-planar distance 0.52 nm. Two weaker maxima are also resolved at 0.62 and 0.78 nm. Intensities of the peaks vary with deformation ratios of the samples and their diffraction position. Average size of the coherently scattering domains is estimated as approximately 4-8 nm. Based on the experimental data, a novel model of crystalline order of atactic PVC is proposed. Copyright 2009 Elsevier Ltd. All rights reserved.

Diffraction analysis and evaluation of several focus- and track-error detection schemes for magneto-optical disk systems

NASA Technical Reports Server (NTRS)

Bernacki, Bruce E.; Mansuripur, M.

1992-01-01

A commonly used tracking method on pre-grooved magneto-optical (MO) media is the push-pull technique, and the astigmatic method is a popular focus-error detection approach. These two methods are analyzed using DIFFRACT, a general-purpose scalar diffraction modeling program, to observe the effects on the error signals due to focusing lens misalignment, Seidel aberrations, and optical crosstalk (feedthrough) between the focusing and tracking servos. Using the results of the astigmatic/push-pull system as a basis for comparison, a novel focus/track-error detection technique that utilizes a ring toric lens is evaluated as well as the obscuration method (focus error detection only).

Bunch evolution study in optimization of MeV ultrafast electron diffraction

NASA Astrophysics Data System (ADS)

Lu, Xian-Hai; Du, Ying-Chao; Huang, Wen-Hui; Tang, Chuan-Xiang

2014-12-01

Megaelectronvolt ultrafast electron diffraction (UED) is a promising detection tool for ultrafast processes. The quality of diffraction image is determined by the transverse evolution of the probe bunch. In this paper, we study the contributing terms of the emittance and space charge effects to the bunch evolution in the MeV UED scheme, employing a mean-field model with an ellipsoidal distribution as well as particle tracking simulation. The small transverse dimension of the drive laser is found to be critical to improve the reciprocal resolution, exploiting both smaller emittance and larger transverse bunch size before the solenoid. The degradation of the reciprocal spatial resolution caused by the space charge effects should be carefully controlled.

Ballistic protons in incoherent exclusive vector meson production as a measure of rare parton fluctuations at an electron-ion collider

DOE PAGES

Lappi, T.; Venugopalan, R.; Mantysaari, H.

2015-02-25

We argue that the proton multiplicities measured in Roman pot detectors at an electron ion collider can be used to determine centrality classes in incoherent diffractive scattering. Incoherent diffraction probes the fluctuations in the interaction strengths of multi-parton Fock states in the nuclear wavefunctions. In particular, the saturation scale that characterizes this multi-parton dynamics is significantly larger in central events relative to minimum bias events. As an application, we examine the centrality dependence of incoherent diffractive vector meson production. We identify an observable which is simultaneously very sensitive to centrality triggered parton fluctuations and insensitive to details of the model.

Producao d Dijatos por Dupla Troca de Pomeron Exclusiva no Experimento D0 (in Portuguese)

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

Murilo Santana Rangel

The first search for exclusive diffractive dijet production with invariant mass ≳ 100 GeV in Run II of the Fermilab Tevatron Collider is performed. The set of data used is the Run IIa, corresponding to an integrated luminosity of 30 pb -1 of pmore » $$\\bar{p}$$ collisions at √s = 1.96 TeV taken with the D0 detector. At 95% CL, an upper limit for the ratio between the number of diffractive exclusive events and the number of non diffractive events is set to be 7.5 x 10 -6, excluding two of the three models proposed to explain this production.« less

Predicting surface scatter using a linear systems formulation of non-paraxial scalar diffraction

NASA Astrophysics Data System (ADS)

Krywonos, Andrey

Scattering effects from rough surfaces are non-paraxial diffraction phenomena resulting from random phase variations in the reflected wavefront. The ability to predict these effects is important in a variety of applications including x-ray and EUV imaging, the design of stray light rejection systems, and reflection modeling for rendering realistic scenes and animations of physical objects in computer graphics. Rayleigh-Rice (small perturbation method) and Beckmann-Kirchoff (Kirchhoff approximation) theories are commonly used to predict surface scatter effects. In addition, Harvey and Shack developed a linear systems formulation of surface scatter phenomena in which the scattering behavior is characterized by a surface transfer function. This treatment provided insight and understanding not readily gleaned from the two previous theories, and has been incorporated into a variety of computer software packages (ASAP, Zemax, Tracepro). However, smooth surface and paraxial approximations have severely limited the range of applicability of each of the above theoretical treatments. In this dissertation, a linear systems formulation of non-paraxial scalar diffraction theory is first developed and then applied to sinusoidal phase gratings, resulting in diffraction efficiency predictions far more accurate than those provided by classical scalar theories. The application of the theory to these gratings was motivated by the fact that rough surfaces are frequently modeled as a superposition of sinusoidal surfaces of different amplitudes, periods, and orientations. The application of the non-paraxial scalar diffraction theory to surface scatter phenomena resulted first in a modified Beckmann-Kirchhoff surface scattering model, then a generalized Harvey-Shack theory, both of which produce accurate results for rougher surfaces than the Rayleigh-Rice theory and for larger incident and scattering angles than the classical Beckmann-Kirchhoff theory. These new developments enable the analysis and simplify the understanding of wide-angle scattering behavior from rough surfaces illuminated at large incident angles. In addition, they provide an improved BRDF (Bidirectional Reflectance Distribution Function) model, particularly for the smooth surface inverse scattering problem of determining surface power spectral density (PSD) curves from BRDF measurements.

Overcoming turbulence-induced space-variant blur by using phase-diverse speckle.

PubMed

Thelen, Brian J; Paxman, Richard G; Carrara, David A; Seldin, John H

2009-01-01

Space-variant blur occurs when imaging through volume turbulence over sufficiently large fields of view. Space-variant effects are particularly severe in horizontal-path imaging, slant-path (air-to-ground or ground-to-air) geometries, and ground-based imaging of low-elevation satellites or astronomical objects. In these geometries, the isoplanatic angle can be comparable to or even smaller than the diffraction-limited resolution angle. We report on a postdetection correction method that seeks to correct for the effects of space-variant aberrations, with the goal of reconstructing near-diffraction-limited imagery. Our approach has been to generalize the method of phase-diverse speckle (PDS) by using a physically motivated distributed-phase-screen model. Simulation results are presented that demonstrate the reconstruction of near-diffraction-limited imagery under both matched and mismatched model assumptions. In addition, we present evidence that PDS could be used as a beaconless wavefront sensor in a multiconjugate adaptive optics system when imaging extended scenes.

Insights into photosystem II from isomorphous difference Fourier maps of femtosecond X-ray diffraction data and quantum mechanics/molecular mechanics structural models

DOE PAGES

Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W.; ...

2017-01-12

Understanding structure–function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metalmore » centers, and different kinetics of the S-state transition in microcrystals compared to solution. Lastly, we summarize recent advances and outstanding challenges in PSII structure–function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.« less

Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models.

PubMed

Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W; Batista, Victor S

2017-02-10

Understanding structure-function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metal centers, and different kinetics of the S-state transition in microcrystals compared to solution. Here, we summarize recent advances and outstanding challenges in PSII structure-function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.

Insights into photosystem II from isomorphous difference Fourier maps of femtosecond X-ray diffraction data and quantum mechanics/molecular mechanics structural models

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

Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W.

Understanding structure–function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metalmore » centers, and different kinetics of the S-state transition in microcrystals compared to solution. Lastly, we summarize recent advances and outstanding challenges in PSII structure–function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.« less

Evolution of microstructure and residual stress during annealing of austenitic and ferritic steels

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

Wawszczak, R.; Baczmański, A., E-mail: Andrzej.Baczmanski@fis.agh.edu.pl; Marciszko, M.

2016-02-15

In this work the recovery and recrystallization processes occurring in ferritic and austenitic steels were studied. To determine the evolution of residual stresses during material annealing the nonlinear sin{sup 2}ψ diffraction method was used and an important relaxation of the macrostresses as well as the microstresses was found in the cold rolled samples subjected to heat treatment. Such relaxation occurs at the beginning of recovery, when any changes of microstructure cannot be detected using other experimental techniques. Stress evolution in the annealed steel samples was correlated with the progress of recovery process, which significantly depends on the value of stackingmore » fault energy. - Highlights: • X-ray diffraction was used to determine the first order and second order stresses. • Diffraction data were analyzed using scale transition elastoplastic models model. • Stress relaxation in annealed ferritic and austenitic steels was correlated with evolution of microstructure. • Influence of stacking fault energy on thermally induced processes was discussed.« less

Exclusive diffractive production of real photons and vector mesons in a factorized Regge-pole model with nonlinear Pomeron trajectory

NASA Astrophysics Data System (ADS)

Fazio, S.; Fiore, R.; Jenkovszky, L.; Lavorini, A.

2012-03-01

Exclusive diffractive production of real photons and vector mesons in ep collisions has been studied at HERA in a wide kinematic range. Here we present and discuss a Regge-type model of real photon production (deeply virtual Compton scattering), as well as production of vector mesons treated on the same footing by using an extension of a factorized Regge-pole model proposed earlier. The model has been fitted to the HERA data. Despite the very small number of the free parameters, the model gives a satisfactory description of the experimental data, both for the total cross section as a function of the photon virtuality Q2 or the energy W in the center of mass of the γ*p system, and the differential cross sections as a function of the squared four-momentum transfer t with fixed Q2 and W.

Magnetic anisotropy in the Kitaev model systems Na2IrO3 and RuCl3

NASA Astrophysics Data System (ADS)

Chaloupka, Jiří; Khaliullin, Giniyat

2016-08-01

We study the ordered moment direction in the extended Kitaev-Heisenberg model relevant to honeycomb lattice magnets with strong spin-orbit coupling. We utilize numerical diagonalization and analyze the exact cluster ground states using a particular set of spin-coherent states, obtaining thereby quantum corrections to the magnetic anisotropy beyond conventional perturbative methods. It is found that the quantum fluctuations strongly modify the moment direction obtained at a classical level and are thus crucial for a precise quantification of the interactions. The results show that the moment direction is a sensitive probe of the model parameters in real materials. Focusing on the experimentally relevant zigzag phases of the model, we analyze the currently available neutron-diffraction and resonant x-ray-diffraction data on Na2IrO3 and RuCl3 and discuss the parameter regimes plausible in these Kitaev-Heisenberg model systems.

Online in situ x-ray diffraction setup for structural modification studies during swift heavy ion irradiation

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

Grygiel, C.; Lebius, H.; Bouffard, S.

2012-01-15

The high energy density of electronic excitations due to the impact of swift heavy ions can induce structural modifications in materials. We present an x-ray diffractometer called ALIX (''Analyse en Ligne sur IRRSUD par diffraction de rayons X''), which has been set up at the low-energy beamline (IRRadiation SUD - IRRSUD) of the Grand Accelerateur National d'Ions Lourds facility, to allow the study of structural modification kinetics as a function of the ion fluence. The x-ray setup has been modified and optimized to enable irradiation by swift heavy ions simultaneously to x-ray pattern recording. We present the capability of ALIXmore » to perform simultaneous irradiation-diffraction by using energy discrimination between x-rays from diffraction and from ion-target interaction. To illustrate its potential, results of sequential or simultaneous irradiation-diffraction are presented in this article to show radiation effects on the structural properties of ceramics. Phase transition kinetics have been studied during xenon ion irradiation of polycrystalline MgO and SrTiO{sub 3}. We have observed that MgO oxide is radiation-resistant to high electronic excitations, contrary to the high sensitivity of SrTiO{sub 3}, which exhibits transition from the crystalline to the amorphous state during irradiation. By interpreting the amorphization kinetics of SrTiO{sub 3}, defect overlapping models are discussed as well as latent track characteristics. Together with a transmission electron microscopy study, we conclude that a single impact model describes the phase transition mechanism.« less

Crystallization, dehydration and experimental phasing of WbdD, a bifunctional kinase and methyltransferase from Escherichia coli O9a

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

Hagelueken, Gregor; Huang, Hexian; Harlos, Karl

2012-10-01

The optimization of WbdD crystals using a novel dehydration protocol and experimental phasing at 3.5 Å resolution by cross-crystal averaging followed by molecular replacement of electron density into a non-isomorphous 3.0 Å resolution native data set are reported. WbdD is a bifunctional kinase/methyltransferase that is responsible for regulation of lipopolysaccharide O antigen polysaccharide chain length in Escherichia coli serotype O9a. Solving the crystal structure of this protein proved to be a challenge because the available crystals belonging to space group I23 only diffracted to low resolution (>95% of the crystals diffracted to resolution lower than 4 Å and most onlymore » to 8 Å) and were non-isomorphous, with changes in unit-cell dimensions of greater than 10%. Data from a serendipitously found single native crystal that diffracted to 3.0 Å resolution were non-isomorphous with a lower (3.5 Å) resolution selenomethionine data set. Here, a strategy for improving poor (3.5 Å resolution) initial phases by density modification and cross-crystal averaging with an additional 4.2 Å resolution data set to build a crude model of WbdD is desribed. Using this crude model as a mask to cut out the 3.5 Å resolution electron density yielded a successful molecular-replacement solution of the 3.0 Å resolution data set. The resulting map was used to build a complete model of WbdD. The hydration status of individual crystals appears to underpin the variable diffraction quality of WbdD crystals. After the initial structure had been solved, methods to control the hydration status of WbdD were developed and it was thus possible to routinely obtain high-resolution diffraction (to better than 2.5 Å resolution). This novel and facile crystal-dehydration protocol may be useful for similar challenging situations.« less

Influence of misalignments on the performance of externally occulted solar coronagraphs. Application to PROBA-3/ASPIICS

NASA Astrophysics Data System (ADS)

Shestov, S. V.; Zhukov, A. N.

2018-05-01

Context. The ASPIICS instrument is a novel externally occulted coronagraph that will be launched on board the PROBA-3 mission of the European Space Agency. The external occulter will be placed on one satellite 150 m ahead of the second satellite that will carry an optical instrument. During 6 h out of 19.38 h of orbit, the satellites will fly in a precise (accuracy around a few millimeters) formation, constituting a giant externally occulted coronagraph. The large distance between the external occulter and the primary objective will allow observations of the white-light solar corona starting from extremely low heights 1.1R⊙. Aims: We intend to analyze influence of shifts of the satellites and misalignments of optical elements on the ASPIICS performance in terms of diffracted light. Based on the quantitative influence of misalignments on diffracted light, we provide a recipe for choosing the size of the internal occulter (IO) to achieve a trade-off between the minimal height of observations and sustainability to possible misalignments. Methods: We considered different types of misalignments and analyzed their influence from optical and computational points of view. We implemented a numerical model of the diffracted light and its propagation through the optical system and computed intensities of diffracted light throughout the instrument. Our numerical approach is based on a model from the literature that considered the axisymmetrical case. Here we extend the model to include nonsymmetrical cases and possible misalignments. Results: The numerical computations fully confirm the main properties of the diffracted light that we obtained from semi-analytical consideration. We obtain that relative influences of various misalignments are significantly different. We show that the internal occulter with RIO = 1.694 mm = 1.1R⊙ is large enough to compensate possible misalignments expected to occur in PROBA-3/ASPIICS. Besides that we show that apodizing the edge of the internal occulter leads to additional suppression of the diffracted light. Conclusions: We conclude that the most important misalignment is the tilt of the telescope with respect to the line connecting the center of the external occulter and the entrance aperture. Special care should be taken to co-align the external occulter and the coronagraph, which means co-aligning the diffraction fringe from the external occulter and the internal occulter. We suggest that the best orientation strategy is to point the coronagraph to the center of the external occulter.

Numerical simulation of the generation, propagation, and diffraction of nonlinear waves in a rectangular basin: A three-dimensional numerical wave tank

NASA Astrophysics Data System (ADS)

Darwiche, Mahmoud Khalil M.

The research presented herein is a contribution to the understanding of the numerical modeling of fully nonlinear, transient water waves. The first part of the work involves the development of a time-domain model for the numerical generation of fully nonlinear, transient waves by a piston type wavemaker in a three-dimensional, finite, rectangular tank. A time-domain boundary-integral model is developed for simulating the evolving fluid field. A robust nonsingular, adaptive integration technique for the assembly of the boundary-integral coefficient matrix is developed and tested. A parametric finite-difference technique for calculating the fluid- particle kinematics is also developed and tested. A novel compatibility and continuity condition is implemented to minimize the effect of the singularities that are inherent at the intersections of the various Dirichlet and/or Neumann subsurfaces. Results are presented which demonstrate the accuracy and convergence of the numerical model. The second portion of the work is a study of the interaction of the numerically-generated, fully nonlinear, transient waves with a bottom-mounted, surface-piercing, vertical, circular cylinder. The numerical model developed in the first part of this dissertation is extended to include the presence of the cylinder at the centerline of the basin. The diffraction of the numerically generated waves by the cylinder is simulated, and the particle kinematics of the diffracted flow field are calculated and reported. Again, numerical results showing the accuracy and convergence of the extended model are presented.

The Mask Designs for Space Interferometer Mission (SIM)

NASA Technical Reports Server (NTRS)

Wang, Xu

2008-01-01

The Space Interferometer Mission (SIM) consists of three interferometers (science, guide1, and guide2) and two optical paths (metrology and starlight). The system requirements for each interferometer/optical path combination are different and sometimes work against each other. A diffraction model is developed to design and optimize various masks to simultaneously meet the system requirements of three interferometers. In this paper, the details of this diffraction model will be described first. Later, the mask design for each interferometer will be presented to demonstrate the system performance compliance. In the end, a tolerance sensitivity study on the geometrical dimension, shape, and the alignment of these masks will be discussed.

Research Studies on Advanced Optical Module/Head Designs for Optical Data Storage

NASA Technical Reports Server (NTRS)

1992-01-01

Preprints are presented from the recent 1992 Optical Data Storage meeting in San Jose. The papers are divided into the following topical areas: Magneto-optical media (Modeling/design and fabrication/characterization/testing); Optical heads (holographic optical elements); and Optical heads (integrated optics). Some representative titles are as follow: Diffraction analysis and evaluation of several focus and track error detection schemes for magneto-optical disk systems; Proposal for massively parallel data storage system; Transfer function characteristics of super resolving systems; Modeling and measurement of a micro-optic beam deflector; Oxidation processes in magneto-optic and related materials; and A modal analysis of lamellar diffraction gratings in conical mountings.

Diffraction-geometry refinement in the DIALS framework

DOE PAGES

Waterman, David G.; Winter, Graeme; Gildea, Richard J.; ...

2016-03-30

Rapid data collection and modern computing resources provide the opportunity to revisit the task of optimizing the model of diffraction geometry prior to integration. A comprehensive description is given of new software that builds upon established methods by performing a single global refinement procedure, utilizing a smoothly varying model of the crystal lattice where appropriate. This global refinement technique extends to multiple data sets, providing useful constraints to handle the problem of correlated parameters, particularly for small wedges of data. Examples of advanced uses of the software are given and the design is explained in detail, with particular emphasis onmore » the flexibility and extensibility it entails.« less

An in-depth analysis and modelling of the Shuttle to MILA S-band telemetry link

NASA Technical Reports Server (NTRS)

Caroglanian, Armen; Pellerano, Fernando A.; Shama, Dale D.

1993-01-01

The S-Band radio frequency (RF) link between the Merritt Island (MILA) Tracking Station and the Space Shuttle launch pads is a critical communication path for prelaunch and launch operations. The proposed siting of the Center for Space Education (CSE) at the Visitor Center required a study to avoid RF line-of-sight blockage and reflection paths. The study revealed the trees near MILA's 9-meter (9-M) antennas are obstructing the optical line-of-sight. The studies found diffraction is the main propagation mechanism. This paper describes a link model based on the Geometric Theory of Diffraction.

Simulation of shoreline development in a groyne system, with a case study Sanur Bali beach

NASA Astrophysics Data System (ADS)

Gunawan, P. H.; Pudjaprasetya, S. R.

2018-03-01

The process of shoreline changes due to transport of sediment by littoral drift is studied in this paper. Pelnard-Considère is the commonly adopted model. This model is based on the principle of sediment conservation, without diffraction. In this research, we adopt the Pelnard-Considère equation with diffraction, and a numerical scheme based on the finite volume method is implemented. Shoreline development in a groyne system is then simulated. For a case study, the Sanur Bali Beach, Indonesia is considered, in which from Google Earth photos, the beach experiences changes of coastline caused by sediment trapped in a groyne system.

Reflections in computer modeling of rooms: Current approaches and possible extensions

NASA Astrophysics Data System (ADS)

Svensson, U. Peter

2005-09-01

Computer modeling of rooms is most commonly done by some calculation technique that is based on decomposing the sound field into separate reflection components. In a first step, a list of possible reflection paths is found and in a second step, an impulse response is constructed from the list of reflections. Alternatively, the list of reflections is used for generating a simpler echogram, the energy decay as function of time. A number of geometrical acoustics-based methods can handle specular reflections, diffuse reflections, edge diffraction, curved surfaces, and locally/non-locally reacting surfaces to various degrees. This presentation gives an overview of how reflections are handled in the image source method and variants of the ray-tracing methods, which are dominating today in commercial software, as well as in the radiosity method and edge diffraction methods. The use of the recently standardized scattering and diffusion coefficients of surfaces is discussed. Possibilities for combining edge diffraction, surface scattering, and impedance boundaries are demonstrated for an example surface. Finally, the number of reflection paths becomes prohibitively high when all such combinations are included as demonstrated for a simple concert hall model. [Work supported by the Acoustic Research Centre through NFR, Norway.

Characterization of beryllium deformation using in-situ x-ray diffraction

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

Magnuson, Eric Alan; Brown, Donald William; Clausen, Bjorn

2015-08-24

Beryllium’s unique mechanical properties are extremely important in a number of high performance applications. Consequently, accurate models for the mechanical behavior of beryllium are required. However, current models are not sufficiently microstructure aware to accurately predict the performance of beryllium under a range of processing and loading conditions. Previous experiments conducted using the SMARTS and HIPPO instruments at the Lujan Center(LANL), have studied the relationship between strain rate and texture development, but due to the limitations of neutron diffraction studies, it was not possible to measure the response of the material in real-time. In-situ diffraction experiments conducted at the Advancedmore » Photon Source have allowed the real time measurement of the mechanical response of compressed beryllium. Samples of pre-strained beryllium were reloaded orthogonal to their original load path to show the reorientation of already twinned grains. Additionally, the in-situ experiments allowed the real time tracking of twin evolution in beryllium strained at high rates. The data gathered during these experiments will be used in the development and validation of a new, microstructure aware model of the constitutive behavior of beryllium.« less

Recent advances in continuum plasticity: phenomenological modeling and experimentation using X-ray diffraction

NASA Astrophysics Data System (ADS)

Edmiston, John Kearney

This work explores the field of continuum plasticity from two fronts. On the theory side, we establish a complete specification of a phenomenological theory of plasticity for single crystals. The model serves as an alternative to the popular crystal plasticity formulation. Such a model has been previously proposed in the literature; the new contribution made here is the constitutive framework and resulting simulations. We calibrate the model to available data and use a simple numerical method to explore resulting predictions in plane strain boundary value problems. Results show promise for further investigation of the plasticity model. Conveniently, this theory comes with a corresponding experimental tool in X-ray diffraction. Recent advances in hardware technology at synchrotron sources have led to an increased use of the technique for studies of plasticity in the bulk of materials. The method has been successful in qualitative observations of material behavior, but its use in quantitative studies seeking to extract material properties is open for investigation. Therefore in the second component of the thesis several contributions are made to synchrotron X-ray diffraction experiments, in terms of method development as well as the quantitative reporting of constitutive parameters. In the area of method development, analytical tools are developed to determine the available precision of this type of experiment—a crucial aspect to determine if the method is to be used for quantitative studies. We also extract kinematic information relating to intragranular inhomogeneity which is not accessible with traditional methods of data analysis. In the area of constitutive parameter identification, we use the method to extract parameters corresponding to the proposed formulation of plasticity for a titanium alloy (HCP) which is continuously sampled by X-ray diffraction during uniaxial extension. These results and the lessons learned from the efforts constitute early reporting of the quantitative profitability of undertaking such a line of experimentation for the study of plastic deformation processes.

Experimental and theoretical study of rotationally inelastic diffraction of H2(D2) from methyl-terminated Si(111)

NASA Astrophysics Data System (ADS)

Nihill, Kevin J.; Hund, Zachary M.; Muzas, Alberto; Díaz, Cristina; del Cueto, Marcos; Frankcombe, Terry; Plymale, Noah T.; Lewis, Nathan S.; Martín, Fernando; Sibener, S. J.

2016-08-01

Fundamental details concerning the interaction between H2 and CH3-Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H2 and D2 from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H2 compared to the strong RID features observed for D2 over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuation of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH3-Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H2 and D2 have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H2 (D2) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H2(D2)/CH3-Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H2 with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.

Advanced EUV mask and imaging modeling

NASA Astrophysics Data System (ADS)

Evanschitzky, Peter; Erdmann, Andreas

2017-10-01

The exploration and optimization of image formation in partially coherent EUV projection systems with complex source shapes requires flexible, accurate, and efficient simulation models. This paper reviews advanced mask diffraction and imaging models for the highly accurate and fast simulation of EUV lithography systems, addressing important aspects of the current technical developments. The simulation of light diffraction from the mask employs an extended rigorous coupled wave analysis (RCWA) approach, which is optimized for EUV applications. In order to be able to deal with current EUV simulation requirements, several additional models are included in the extended RCWA approach: a field decomposition and a field stitching technique enable the simulation of larger complex structured mask areas. An EUV multilayer defect model including a database approach makes the fast and fully rigorous defect simulation and defect repair simulation possible. A hybrid mask simulation approach combining real and ideal mask parts allows the detailed investigation of the origin of different mask 3-D effects. The image computation is done with a fully vectorial Abbe-based approach. Arbitrary illumination and polarization schemes and adapted rigorous mask simulations guarantee a high accuracy. A fully vectorial sampling-free description of the pupil with Zernikes and Jones pupils and an optimized representation of the diffraction spectrum enable the computation of high-resolution images with high accuracy and short simulation times. A new pellicle model supports the simulation of arbitrary membrane stacks, pellicle distortions, and particles/defects on top of the pellicle. Finally, an extension for highly accurate anamorphic imaging simulations is included. The application of the models is demonstrated by typical use cases.

Feasibility study of stain-free classification of cell apoptosis based on diffraction imaging flow cytometry and supervised machine learning techniques.

PubMed

Feng, Jingwen; Feng, Tong; Yang, Chengwen; Wang, Wei; Sa, Yu; Feng, Yuanming

2018-06-01

This study was to explore the feasibility of prediction and classification of cells in different stages of apoptosis with a stain-free method based on diffraction images and supervised machine learning. Apoptosis was induced in human chronic myelogenous leukemia K562 cells by cis-platinum (DDP). A newly developed technique of polarization diffraction imaging flow cytometry (p-DIFC) was performed to acquire diffraction images of the cells in three different statuses (viable, early apoptotic and late apoptotic/necrotic) after cell separation through fluorescence activated cell sorting with Annexin V-PE and SYTOX® Green double staining. The texture features of the diffraction images were extracted with in-house software based on the Gray-level co-occurrence matrix algorithm to generate datasets for cell classification with supervised machine learning method. Therefore, this new method has been verified in hydrogen peroxide induced apoptosis model of HL-60. Results show that accuracy of higher than 90% was achieved respectively in independent test datasets from each cell type based on logistic regression with ridge estimators, which indicated that p-DIFC system has a great potential in predicting and classifying cells in different stages of apoptosis.

Simulation electromagnetic scattering on bodies through integral equation and neural networks methods

NASA Astrophysics Data System (ADS)

Lvovich, I. Ya; Preobrazhenskiy, A. P.; Choporov, O. N.

2018-05-01

The paper deals with the issue of electromagnetic scattering on a perfectly conducting diffractive body of a complex shape. Performance calculation of the body scattering is carried out through the integral equation method. Fredholm equation of the second time was used for calculating electric current density. While solving the integral equation through the moments method, the authors have properly described the core singularity. The authors determined piecewise constant functions as basic functions. The chosen equation was solved through the moments method. Within the Kirchhoff integral approach it is possible to define the scattered electromagnetic field, in some way related to obtained electrical currents. The observation angles sector belongs to the area of the front hemisphere of the diffractive body. To improve characteristics of the diffractive body, the authors used a neural network. All the neurons contained a logsigmoid activation function and weighted sums as discriminant functions. The paper presents the matrix of weighting factors of the connectionist model, as well as the results of the optimized dimensions of the diffractive body. The paper also presents some basic steps in calculation technique of the diffractive bodies, based on the combination of integral equation and neural networks methods.

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.

Forward energy flow, central charged-particle multiplicities, and pseudorapidity gaps in W and Z boson events from pp collisions at $$\\sqrt{s}= 7$$ TeV

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

Chatrchyan, Serguei; et al.

2012-01-01

A study of forward energy flow and central charged-particle multiplicity in events with W and Z bosons decaying into leptons is presented. The analysis uses a sample of 7 TeV pp collisions, corresponding to an integrated luminosity of 36 inverse picobarns, recorded by the CMS experiment at the LHC. The observed forward energy depositions, their correlations, and the central charged-particle multiplicities are not well described by the available non-diffractive soft-hadron production models. A study of about 300 events with no significant energy deposited in one of the forward calorimeters, corresponding to a pseudorapidity gap of at least 1.9 units, ismore » also presented. An indication for a diffractive component in these events comes from the observation that the majority of the charged leptons from the (W/Z) decays are found in the hemisphere opposite to the gap. When fitting the signed lepton pseudorapidity distribution of these events with predicted distributions from an admixture of diffractive (POMPYT) and non-diffractive (PYTHIA) Monte Carlo simulations, the diffractive component is determined to be (50.0 +/- 9.3 (stat.) +/- 5.2 (syst.))%.« less

In situ electrochemical high-energy X-ray diffraction using a capillary working electrode cell geometry

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

Young, Matthias J.; Bedford, Nicholas M.; Jiang, Naisheng

The ability to generate new electrochemically active materials for energy generation and storage with improved properties will likely be derived from an understanding of atomic-scale structure/function relationships during electrochemical events. Here, the design and implementation of a new capillary electrochemical cell designed specifically forin situhigh-energy X-ray diffraction measurements is described. By increasing the amount of electrochemically active material in the X-ray path while implementing low-Zcell materials with anisotropic scattering profiles, an order of magnitude enhancement in diffracted X-ray signal over traditional cell geometries for multiple electrochemically active materials is demonstrated. This signal improvement is crucial for high-energy X-ray diffraction measurementsmore » and subsequent Fourier transformation into atomic pair distribution functions for atomic-scale structural analysis. As an example, clear structural changes in LiCoO 2under reductive and oxidative conditions using the capillary cell are demonstrated, which agree with prior studies. Accurate modeling of the LiCoO 2diffraction data using reverse Monte Carlo simulations further verifies accurate background subtraction and strong signal from the electrochemically active material, enabled by the capillary working electrode geometry.« less

Development of attenuation and diffraction corrections for linear and nonlinear Rayleigh surface waves radiating from a uniform line source

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

Jeong, Hyunjo, E-mail: hjjeong@wku.ac.kr; Cho, Sungjong; Zhang, Shuzeng

2016-04-15

In recent studies with nonlinear Rayleigh surface waves, harmonic generation measurements have been successfully employed to characterize material damage and microstructural changes, and found to be sensitive to early stages of damage process. A nonlinearity parameter of Rayleigh surface waves was derived and frequently measured to quantify the level of damage. The accurate measurement of the nonlinearity parameter generally requires making corrections for beam diffraction and medium attenuation. These effects are not generally known for nonlinear Rayleigh waves, and therefore not properly considered in most of previous studies. In this paper, the nonlinearity parameter for a Rayleigh surface wave ismore » defined from the plane wave displacement solutions. We explicitly define the attenuation and diffraction corrections for fundamental and second harmonic Rayleigh wave beams radiated from a uniform line source. Attenuation corrections are obtained from the quasilinear theory of plane Rayleigh wave equations. To obtain closed-form expressions for diffraction corrections, multi-Gaussian beam (MGB) models are employed to represent the integral solutions derived from the quasilinear theory of the full two-dimensional wave equation without parabolic approximation. Diffraction corrections are presented for a couple of transmitter-receiver geometries, and the effects of making attenuation and diffraction corrections are examined through the simulation of nonlinearity parameter determination in a solid sample.« less

Analyzing shear band formation with high resolution X-ray diffraction

DOE PAGES

Pagan, Darren C.; Obstalecki, Mark; Park, Jun-Sang; ...

2018-01-10

Localization of crystallographic slip into shear bands during uniaxial compression of a copper single crystal is studied using very far-field high-energy diffraction microscopy (vff-HEDM). Diffracted intensity was collected in-situ as the crystal deformed using a unique mobile detector stage that provided access to multiple diffraction peaks with high-angular resolution. From the diffraction data, single crystal orientation pole figures (SCPFs) were generated and are used to track the evolution of the distribution of lattice orientation that develops as slip localizes. To aid the identification of ‘signatures’ of shear band formation and analyze the SCPF data, a model of slip-driven lattice reorientationmore » within shear bands is introduced. Confidence is built in conclusions drawn from the SCPF data about the character of internal slip localization through comparisons with strain fields on the sample surface measured simultaneously using digital image correlation. From the diffraction data, we find that the active slip direction and slip plane are not directly aligned with the orientation of the shear bands that formed. In fact, by extracting the underlying slip system activity from the SCPF data, we show that intersecting shear bands measured on the surface of the sample arise from slip primarily on the same underlying single slip system. These new vff-HEDM results raise significant questions on the use of surface measurements for slip system activity estimation.« less

Analysis of the diffraction effects for a multi-view autostereoscopic three-dimensional display system based on shutter parallax barriers with full resolution

NASA Astrophysics Data System (ADS)

Meng, Yang; Yu, Zhongyuan; Jia, Fangda; Zhang, Chunyu; Wang, Ye; Liu, Yumin; Ye, Han; Chen, Laurence Lujun

2017-10-01

A multi-view autostereoscopic three-dimensional (3D) system is built by using a 2D display screen and a customized parallax-barrier shutter (PBS) screen. The shutter screen is controlled dynamically by address driving matrix circuit and it is placed in front of the display screen at a certain location. The system could achieve densest viewpoints due to its specially optical and geometric design which is based on concept of "eye space". The resolution of 3D imaging is not reduced compared to 2D mode by using limited time division multiplexing technology. The diffraction effects may play an important role in 3D display imaging quality, especially when applied to small screen, such as iPhone screen etc. For small screen, diffraction effects may contribute crosstalk between binocular views, image brightness uniformity etc. Therefore, diffraction effects are analyzed and considered in a one-dimensional shutter screen model of the 3D display, in which the numerical simulation of light from display pixels on display screen through parallax barrier slits to each viewing zone in eye space, is performed. The simulation results provide guidance for criteria screen size over which the impact of diffraction effects are ignorable, and below which diffraction effects must be taken into account. Finally, the simulation results are compared to the corresponding experimental measurements and observation with discussion.

Structure of the Si(111)-(5×2)-Au Surface

NASA Astrophysics Data System (ADS)

Abukawa, Tadashi; Nishigaya, Yoshiki

2013-01-01

The structure of the Si(111)-(5×2)-Au surface, one of the long-standing problems in surface science, has been solved by means of Weissenberg reflection high-energy electron diffraction. The arrangement of the Au atoms and their positions with respect to the substrate were determined from a three-dimensional Patterson function with a lateral resolution of 0.3 Å based on a large amount of diffraction data. The new structural model consists of six Au atoms in a 5×2 unit, which agrees with the recently confirmed Au coverage of 0.6 ML [I. Barke , Phys. Rev. B 79, 155301 (2009).PRBMDO1098-0121]. The model has a distinct ×2 periodicity, and includes a Au dimer. The model is also compatible with previously obtained STM images.

Imaging System Model Crammed Into A 32K Microcomputer

NASA Astrophysics Data System (ADS)

Tyson, Robert K.

1986-12-01

An imaging system model, based upon linear systems theory, has been developed for a microcomputer with less than 32K of free random access memory (RAM). The model includes diffraction effects of the optics, aberrations in the optics, and atmospheric propagation transfer functions. Variables include pupil geometry, magnitude and character of the aberrations, and strength of atmospheric turbulence ("seeing"). Both coherent and incoherent image formation can be evaluated. The techniques employed for crowding the model into a very small computer will be discussed in detail. Simplifying assumptions for the diffraction and aberration phenomena will be shown along with practical considerations in modeling the optical system. Particular emphasis is placed on avoiding inaccuracies in modeling the pupil and the associated optical transfer function knowing limits on spatial frequency content and resolution. Memory and runtime constraints are analyzed stressing the efficient use of assembly language Fourier transform routines, disk input/output, and graphic displays. The compromises between computer time, limited RAM, and scientific accuracy will be given with techniques for balancing these parameters for individual needs.

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

Munke, Anna; Andreasson, Jakob; Aquila, Andrew

Single particle diffractive imaging data from Rice Dwarf Virus (RDV) were recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS). RDV was chosen as it is a well-characterized model system, useful for proof-of-principle experiments, system optimization and algorithm development. RDV, an icosahedral virus of about 70 nm in diameter, was aerosolized and injected into the approximately 0.1 μm diameter focused hard X-ray beam at the CXI instrument of LCLS. Diffraction patterns from RDV with signal to 5.9 Ångström were recorded. Here, the diffraction data are available through the Coherent X-ray Imaging Data Bank (CXIDB)more » as a resource for algorithm development, the contents of which are described here.« less

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.

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.

Performance evaluation of Bragg coherent diffraction imaging

NASA Astrophysics Data System (ADS)

Öztürk, H.; Huang, X.; Yan, H.; Robinson, I. K.; Noyan, I. C.; Chu, Y. S.

2017-10-01

In this study, we present a numerical framework for modeling three-dimensional (3D) diffraction data in Bragg coherent diffraction imaging (Bragg CDI) experiments and evaluating the quality of obtained 3D complex-valued real-space images recovered by reconstruction algorithms under controlled conditions. The approach is used to systematically explore the performance and the detection limit of this phase-retrieval-based microscopy tool. The numerical investigation suggests that the superb performance of Bragg CDI is achieved with an oversampling ratio above 30 and a detection dynamic range above 6 orders. The observed performance degradation subject to the data binning processes is also studied. This numerical tool can be used to optimize experimental parameters and has the potential to significantly improve the throughput of Bragg CDI method.

Improved crystal orientation and physical properties from single-shot XFEL stills

DOE PAGES

Sauter, Nicholas K.; Hattne, Johan; Brewster, Aaron S.; ...

2014-11-28

X-ray diffraction patterns from still crystals are inherently difficult to process because the crystal orientation is not uniquely determined by measuring the Bragg spot positions. Only one of the three rotational degrees of freedom is directly coupled to spot positions; the other two rotations move Bragg spots in and out of the reflecting condition but do not change the direction of the diffracted rays. This hinders the ability to recover accurate structure factors from experiments that are dependent on single-shot exposures, such as femtosecond diffract-and-destroy protocols at X-ray free-electron lasers (XFELs). Here, additional methods are introduced to optimally model themore » diffraction. The best orientation is obtained by requiring, for the brightest observed spots, that each reciprocal-lattice point be placed into the exact reflecting condition implied by Bragg's law with a minimal rotation. This approach reduces the experimental uncertainties in noisy XFEL data, improving the crystallographic R factors and sharpening anomalous differences that are near the level of the noise.« less

Profiling pleural effusion cells by a diffraction imaging method

NASA Astrophysics Data System (ADS)

Al-Qaysi, Safaa; Hong, Heng; Wen, Yuhua; Lu, Jun Q.; Feng, Yuanming; Hu, Xin-Hua

2018-02-01

Assay of cells in pleural effusion (PE) is an important means of disease diagnosis. Conventional cytology of effusion samples, however, has low sensitivity and depends heavily on the expertise of cytopathologists. We applied a polarization diffraction imaging flow cytometry method on effusion cells to investigate their features. Diffraction imaging of the PE cell samples has been performed on 6000 to 12000 cells for each effusion cell sample of three patients. After prescreening to remove images by cellular debris and aggregated non-cellular particles, the image textures were extracted with a gray level co-occurrence matrix (GLCM) algorithm. The distribution of the imaged cells in the GLCM parameters space was analyzed by a Gaussian Mixture Model (GMM) to determine the number of clusters among the effusion cells. These results yield insight on textural features of diffraction images and related cellular morphology in effusion samples and can be used toward the development of a label-free method for effusion cells assay.

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.

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.

Improved crystal orientation and physical properties from single-shot XFEL stills

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

Sauter, Nicholas K.; Hattne, Johan; Brewster, Aaron S.

X-ray diffraction patterns from still crystals are inherently difficult to process because the crystal orientation is not uniquely determined by measuring the Bragg spot positions. Only one of the three rotational degrees of freedom is directly coupled to spot positions; the other two rotations move Bragg spots in and out of the reflecting condition but do not change the direction of the diffracted rays. This hinders the ability to recover accurate structure factors from experiments that are dependent on single-shot exposures, such as femtosecond diffract-and-destroy protocols at X-ray free-electron lasers (XFELs). Here, additional methods are introduced to optimally model themore » diffraction. The best orientation is obtained by requiring, for the brightest observed spots, that each reciprocal-lattice point be placed into the exact reflecting condition implied by Bragg's law with a minimal rotation. This approach reduces the experimental uncertainties in noisy XFEL data, improving the crystallographic R factors and sharpening anomalous differences that are near the level of the noise.« less

Hydrocode and Molecular Dynamics modelling of uniaxial shock wave experiments on Silicon

NASA Astrophysics Data System (ADS)

Stubley, Paul; McGonegle, David; Patel, Shamim; Suggit, Matthew; Wark, Justin; Higginbotham, Andrew; Comley, Andrew; Foster, John; Rothman, Steve; Eggert, Jon; Kalantar, Dan; Smith, Ray

2015-06-01

Recent experiments have provided further evidence that the response of silicon to shock compression has anomalous properties, not described by the usual two-wave elastic-plastic response. A recent experimental campaign on the Orion laser in particular has indicated a complex multi-wave response. While Molecular Dynamics (MD) simulations can offer a detailed insight into the response of crystals to uniaxial compression, they are extremely computationally expensive. For this reason, we are adapting a simple quasi-2D hydrodynamics code to capture phase change under uniaxial compression, and the intervening mixed phase region, keeping track of the stresses and strains in each of the phases. This strain information is of such importance because a large number of shock experiments use diffraction as a key diagnostic, and these diffraction patterns depend solely on the elastic strains in the sample. We present here a comparison of the new hydrodynamics code with MD simulations, and show that the simulated diffraction taken from the code agrees qualitatively with measured diffraction from our recent Orion campaign.

RCrane: semi-automated RNA model building.

PubMed

Keating, Kevin S; Pyle, Anna Marie

2012-08-01

RNA crystals typically diffract to much lower resolutions than protein crystals. This low-resolution diffraction results in unclear density maps, which cause considerable difficulties during the model-building process. These difficulties are exacerbated by the lack of computational tools for RNA modeling. Here, RCrane, a tool for the partially automated building of RNA into electron-density maps of low or intermediate resolution, is presented. This tool works within Coot, a common program for macromolecular model building. RCrane helps crystallographers to place phosphates and bases into electron density and then automatically predicts and builds the detailed all-atom structure of the traced nucleotides. RCrane then allows the crystallographer to review the newly built structure and select alternative backbone conformations where desired. This tool can also be used to automatically correct the backbone structure of previously built nucleotides. These automated corrections can fix incorrect sugar puckers, steric clashes and other structural problems.

Validating a Model for Welding Induced Residual Stress Using High-Energy X-ray Diffraction

NASA Astrophysics Data System (ADS)

Mach, J. C.; Budrow, C. J.; Pagan, D. C.; Ruff, J. P. C.; Park, J.-S.; Okasinski, J.; Beaudoin, A. J.; Miller, M. P.

2017-05-01

Integrated computational materials engineering (ICME) provides a pathway to advance performance in structures through the use of physically-based models to better understand how manufacturing processes influence product performance. As one particular challenge, consider that residual stresses induced in fabrication are pervasive and directly impact the life of structures. For ICME to be an effective strategy, it is essential that predictive capability be developed in conjunction with critical experiments. In the present work, simulation results from a multi-physics model for gas metal arc welding are evaluated through x-ray diffraction using synchrotron radiation. A test component was designed with intent to develop significant gradients in residual stress, be representative of real-world engineering application, yet remain tractable for finely spaced strain measurements with positioning equipment available at synchrotron facilities. The experimental validation lends confidence to model predictions, facilitating the explicit consideration of residual stress distribution in prediction of fatigue life.

FDTD Modeling and Counteraction to Scintillation Effects in the lonosphere

DTIC Science & Technology

2014-04-05

collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. 1. REPORT...for vectorial diffraction calculations and its numerical implementation,” J. Opt. Soc. Am. A, 23 (3), pp. 713-722, 2006. [21] Coe, R. L. and E. J...Seibel, “Improved near-field calculations using vectorial diffraction integrals in the finite-difference time-domain method,” J. Opt. Soc. Am. A, 28

Structural characterization of precious-mean quasiperiodic Mo/V single-crystal superlattices grown by dual-target magnetron sputtering

NASA Astrophysics Data System (ADS)

Birch, J.; Severin, M.; Wahlström, U.; Yamamoto, Y.; Radnoczi, G.; Riklund, R.; Sundgren, J.-E.; Wallenberg, L. R.

1990-05-01

A class of quasiperiodic superlattice structures, which can be generated by the concurrent inflation rule A-->AmB and B-->A (where m=positive integer), has been studied both theoretically and experimentally. Given that the ratios between the thicknesses of the two superlattice building blocks, A and B, are chosen to be γ(m)=[m+(m2+4)1/2]/2 (known as the ``precious means''), then the x-ray- and electron-diffraction peak positions are analytically found to be located at the wave vectors q=2πΛ-1r[γ(m)]k, where r and k are integers and Λ is an average superlattice wavelength. The analytically obtained results have been compared to experimental results from single-crystalline Mo/V superlattice structures, generated with m=1, 2, and 3. The superlattices were grown by dual-target dc-magnetron sputtering on MgO(001) substrates kept at 700 °C. X-ray diffraction (XRD) and selected-area electron diffraction (SAED) showed that the analytical model mentioned above predicts the peak positions of the experimental XRD and SAED spectra with a very high accuracy. Furthermore, numerical calculations of the diffraction intensities based on a kinematical model of diffraction showed good agreement with the experimental data for all three cases. In addition to a direct verification of the quasiperiodic modulation, both conventional and high-resolution cross-sectional transmission electron microscopy (XTEM) showed that the superlattices are of high crystalline quality with sharp interfaces. Based on lattice resolution images, the width of the interfaces was determined to be less than two (002) lattice-plane spacings (~=0.31 nm).

Predicting the performance of airborne antennas in the microwave regime

NASA Astrophysics Data System (ADS)

Carroll, David P.

1990-12-01

This study investigated the application of a high-frequency model (Uniform Geometrical Theory of Diffraction) of electromagnetic sources mounted on a curved surface of a complex structure. In particular, the purpose of the study was to determine if the model could be used to predict the radiation patterns of cavity-backed spiral antennas mounted on aircraft fuselages so that the optimum locations for the antennas could be chosen during the aircraft design phase. A review of literature revealed a good deal of work in modeling communications, navigation, identification antennas (blade monopoles and aperture slots) mounted on a wide variety of aircraft fuselages and successful validation against quarter-scale model measurements. This study developed a monopole-array model of a spiral antenna's radiation at vertical polarization and an ellipsoid-plate model of the FB-111A. Using the antenna and aircraft models, the existing Uniform Geometrical Theory of Diffraction model generated radiation patterns which agreed favorably with full-scale measured data. The study includes plots of predicted and measured radiation patterns from 2.5 to 15 Gigahertz.

Exploiting fast detectors to enter a new dimension in room-temperature crystallography

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

Owen, Robin L., E-mail: robin.owen@diamond.ac.uk; Paterson, Neil; Axford, Danny

2014-05-01

A departure from a linear or an exponential decay in the diffracting power of macromolecular crystals is observed and accounted for through consideration of a multi-state sequential model. A departure from a linear or an exponential intensity decay in the diffracting power of protein crystals as a function of absorbed dose is reported. The observation of a lag phase raises the possibility of collecting significantly more data from crystals held at room temperature before an intolerable intensity decay is reached. A simple model accounting for the form of the intensity decay is reintroduced and is applied for the first timemore » to high frame-rate room-temperature data collection.« less

Low-dimensional ordering and fluctuations in methanol-{beta}-hydroquinone clathrate studied by x-ray and neutron diffraction

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

Rheinstaedter, Maikel C.; Enderle, Mechthild; Kloepperpieper, Axel

2005-01-01

Methanol-{beta}-hydroquinone clathrate has been established as a model system for dielectric ordering and fluctuations and is conceptually close to magnetic spin systems. In x-ray and neutron diffraction experiments, we investigated the ordered structure, the one-dimensional (1D) and the three-dimensional critical scattering in the paraelectric phase, and the temperature dependence of the lattice constants. Our results can be explained by microscopic models of the methanol pseudospin in the hydroquinone cage network, in consistency with previous dielectric investigations. A coupling of the 1D fluctuations to local strains leads to an anomalous temperature dependence of the 1D lattice parameter in the paraelectric regime.

Calculations of single crystal elastic constants for yttria partially stabilised zirconia from powder diffraction data

NASA Astrophysics Data System (ADS)

Lunt, A. J. G.; Xie, M. Y.; Baimpas, N.; Zhang, S. Y.; Kabra, S.; Kelleher, J.; Neo, T. K.; Korsunsky, A. M.

2014-08-01

Yttria Stabilised Zirconia (YSZ) is a tough, phase-transforming ceramic that finds use in a wide range of commercial applications from dental prostheses to thermal barrier coatings. Micromechanical modelling of phase transformation can deliver reliable predictions in terms of the influence of temperature and stress. However, models must rely on the accurate knowledge of single crystal elastic stiffness constants. Some techniques for elastic stiffness determination are well-established. The most popular of these involve exploiting frequency shifts and phase velocities of acoustic waves. However, the application of these techniques to YSZ can be problematic due to the micro-twinning observed in larger crystals. Here, we propose an alternative approach based on selective elastic strain sampling (e.g., by diffraction) of grain ensembles sharing certain orientation, and the prediction of the same quantities by polycrystalline modelling, for example, the Reuss or Voigt average. The inverse problem arises consisting of adjusting the single crystal stiffness matrix to match the polycrystal predictions to observations. In the present model-matching study, we sought to determine the single crystal stiffness matrix of tetragonal YSZ using the results of time-of-flight neutron diffraction obtained from an in situ compression experiment and Finite Element modelling of the deformation of polycrystalline tetragonal YSZ. The best match between the model predictions and observations was obtained for the optimized stiffness values of C11 = 451, C33 = 302, C44 = 39, C66 = 82, C12 = 240, and C13 = 50 (units: GPa). Considering the significant amount of scatter in the published literature data, our result appears reasonably consistent.

Structural and optical properties of ZnO thin films prepared by RF sputtering at different thicknesses

NASA Astrophysics Data System (ADS)

Hammad, Ahmed H.; Abdel-wahab, M. Sh.; Vattamkandathil, Sajith; Ansari, Akhalakur Rahman

2018-07-01

Hexagonal nanocrystallites of ZnO in the form of thin films were prepared by radio frequency sputtering technique. X-ray diffraction analysis reveals two prominent diffraction planes (002) and (103) at diffraction angles around 34.3 and 62.8°, respectively. The crystallite size increases through (103) plane from 56.1 to 64.8 Å as film thickness changed from 31 nm up to 280 nm while crystallites growth through (002) increased from 124 to 136 Å as film thickness varies from 31 to 107 nm and dropped to 115.8 Å at thickness 280 nm. The particle shape changes from spherical to longitudinal form. The particle size is 25 nm for films of thickness below 107 nm and increases at higher thicknesses (134 and 280 nm) from 30 to 40 nm, respectively. Optical band gap is deduced to be direct with values varied from 3.22 to 3.28 eV and the refractive index are evaluated based on the optical band values according to Moss, Ravindra-Srivastava, and Dimitrov-Sakka models. All refractive index models gave values around 2.3.

Single crystal X-ray diffraction study of the HgBa2CuO4+δ superconducting compound

NASA Astrophysics Data System (ADS)

Bordet, P.; Duc, F.; Lefloch, S.; Capponi, J. J.; Alexandre, E.; Rosa-Nunes, M.; Antipov, E. V.; Putilin, S.

1996-02-01

A high precision X-ray diffraction analysis up to sin θ/λ = 1.15 of a HgBa2CuO4+δ single crystal having a Tc of ~ 90 K is presented. The cell parameters are a = 3.8815(4), c = 9.485 (7) Å. The refinements indicate the existence of a split barium site due to the presence of excess oxygen in the mercury layer. The position of this excess oxygen might be slightly displaced from the (1/2 1/2 0) position. A 6% mercury deficiency is observed. Models, including mercury defects, substitution by copper cations, or carbonate groups, are compared. However, we obtain no definite evidence for either of the three models. A possible disorder of the Hg position, due to the formation of chemical bonds with neighbouring extra oxygen anions, could correlate to the refinements of mixed species at the Hg site. A low temperature single crystal x-ray diffraction study, and comparison of refinements for the same single crystal with different extra oxygen contents, are in progress to help clarify this problem.

Analysis and amelioration about the cross-sensitivity of a high resolution MOEMS accelerometer based on diffraction grating

NASA Astrophysics Data System (ADS)

Lu, Qianbo; Bai, Jian; Wang, Kaiwei; Lou, Shuqi; Jiao, Xufen; Han, Dandan

2016-10-01

Cross-sensitivity is a crucial parameter since it detrimentally affect the performance of an accelerometer, especially for a high resolution accelerometer. In this paper, a suite of analytical and finite-elements-method (FEM) models for characterizing the mechanism and features of the cross-sensitivity of a single-axis MOEMS accelerometer composed of a diffraction grating and a micromachined mechanical sensing chip are presented, which have not been systematically investigated yet. The mechanism and phenomena of the cross-sensitivity of this type MOEMS accelerometer based on diffraction grating differ quite a lot from the traditional ones owing to the identical sensing principle. By analyzing the models, some ameliorations and the modified design are put forward to suppress the cross-sensitivity. The modified design, achieved by double sides etching on a specific double-substrate-layer silicon-on-insulator (SOI) wafer, is validated to have a far smaller cross-sensitivity compared with the design previously reported in the literature. Moreover, this design can suppress the cross-sensitivity dramatically without compromising the acceleration sensitivity and resolution.

CheMin Instrument Performance and Calibration on Mars

NASA Technical Reports Server (NTRS)

Vaniman, D. T.; Blake, D. F.; Morookian, J. M.; Yen, A. S.; Ming, D. W.; Morris, R. V.; Achilles, C. N.; Bish, D. L.; Chipera, S. J.; Morrison, S. M.;

Merging single-shot XFEL diffraction data from inorganic nanoparticles: a new approach to size and orientation determination

DOE PAGES

Li, Xuanxuan; Spence, John C. H.; Hogue, Brenda G.; ...

2017-09-22

X-ray free-electron lasers (XFELs) provide new opportunities for structure determination of biomolecules, viruses and nanomaterials. With unprecedented peak brilliance and ultra-short pulse duration, XFELs can tolerate higher X-ray doses by exploiting the femtosecond-scale exposure time, and can thus go beyond the resolution limits achieved with conventional X-ray diffraction imaging techniques. Using XFELs, it is possible to collect scattering information from single particles at high resolution, however particle heterogeneity and unknown orientations complicate data merging in three-dimensional space. Using the Linac Coherent Light Source (LCLS), synthetic inorganic nanocrystals with a core–shell architecture were used as a model system for proof-of-principle coherentmore » diffractive single-particle imaging experiments. To deal with the heterogeneity of the core–shell particles, new computational methods have been developed to extract the particle size and orientation from the scattering data to assist data merging. The size distribution agrees with that obtained by electron microscopy and the merged data support a model with a core–shell architecture.« less

Merging single-shot XFEL diffraction data from inorganic nanoparticles: a new approach to size and orientation determination

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

Li, Xuanxuan; Spence, John C. H.; Hogue, Brenda G.

X-ray free-electron lasers (XFELs) provide new opportunities for structure determination of biomolecules, viruses and nanomaterials. With unprecedented peak brilliance and ultra-short pulse duration, XFELs can tolerate higher X-ray doses by exploiting the femtosecond-scale exposure time, and can thus go beyond the resolution limits achieved with conventional X-ray diffraction imaging techniques. Using XFELs, it is possible to collect scattering information from single particles at high resolution, however particle heterogeneity and unknown orientations complicate data merging in three-dimensional space. Using the Linac Coherent Light Source (LCLS), synthetic inorganic nanocrystals with a core–shell architecture were used as a model system for proof-of-principle coherentmore » diffractive single-particle imaging experiments. To deal with the heterogeneity of the core–shell particles, new computational methods have been developed to extract the particle size and orientation from the scattering data to assist data merging. The size distribution agrees with that obtained by electron microscopy and the merged data support a model with a core–shell architecture.« less

The indexing ambiguity in serial femtosecond crystallography (SFX) resolved using an expectation maximization algorithm.

PubMed

Liu, Haiguang; Spence, John C H

2014-11-01

Crystallographic auto-indexing algorithms provide crystal orientations and unit-cell parameters and assign Miller indices based on the geometric relations between the Bragg peaks observed in diffraction patterns. However, if the Bravais symmetry is higher than the space-group symmetry, there will be multiple indexing options that are geometrically equivalent, and hence many ways to merge diffraction intensities from protein nanocrystals. Structure factor magnitudes from full reflections are required to resolve this ambiguity but only partial reflections are available from each XFEL shot, which must be merged to obtain full reflections from these 'stills'. To resolve this chicken-and-egg problem, an expectation maximization algorithm is described that iteratively constructs a model from the intensities recorded in the diffraction patterns as the indexing ambiguity is being resolved. The reconstructed model is then used to guide the resolution of the indexing ambiguity as feedback for the next iteration. Using both simulated and experimental data collected at an X-ray laser for photosystem I in the P63 space group (which supports a merohedral twinning indexing ambiguity), the method is validated.

Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

PubMed

Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

2015-02-02

Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Pseudo-conformer models for linear molecules: Joint treatment of spectroscopic, electron diffraction and ab initio data for the C3O2 molecule

NASA Astrophysics Data System (ADS)

Tarasov, Yury I.; Kochikov, Igor V.

2018-06-01

Dynamic analysis of the molecules with large-amplitude motions (LAM) based on the pseudo-conformer approach has been successfully applied to various molecules. Floppy linear molecules present a special class of molecular structures that possess a pair of conjugate LAM coordinates but allow one-dimensional treatment. In this paper, previously developed treatment for the semirigid molecules is applied to the carbon suboxide molecule. This molecule characterized by the extremely large CCC bending has been thoroughly investigated by spectroscopic and ab initio methods. However, the earlier electron diffraction investigations were performed within a static approach, obtaining thermally averaged parameters. In this paper we apply a procedure aimed at obtaining the short list of self-consistent reference geometry parameters of a molecule, while all thermally averaged parameters are calculated based on reference geometry, relaxation dependencies and quadratic and cubic force constants. We show that such a model satisfactorily describes available electron diffraction evidence with various QC bending potential energy functions when r.m.s. CCC angle is in the interval 151 ± 2°. This leads to a self-consistent molecular model satisfying spectroscopic and GED data. The parameters for linear reference geometry have been defined as re(CO) = 1.161(2) Å and re(CC) = 1.273(2) Å.

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.

X-Ray Spectroscopies of Warm Dense Matter

NASA Astrophysics Data System (ADS)

Hoidn, Oliver

This dissertation provides a perspective on the role of x-ray spectroscopy and diffraction diagnostics in experimental studies of warm dense matter (WDM). The primary focus of the work I discuss is the development of techniques to measure the structure and state variables of laboratory-generated WDM with a view towards both phenomenlogy and placing contraints on theoretical models. I present techniques adapted to two experimental venues for WDM studies: large-scale laser plasma facilities and x-ray free electron lasers. My focus is on the latter, in the context of which I have studied a dose enhancement technique that exploits nonlocal heat transport in nanostructured targets and considered several aspects of optimizing x-ray diffraction measurements. This work came into play in beam runs at the Linac Coherent Light Source (LCLS) in which my group performed x-ray diffraction studies of several materials heated to eV-scale temperatures. The results from these experiments include confirmation of the persistence of long-range crystalline order upon heating of metal oxides to tens of eV temperarures on the 40 fs timescale. One material, MgO, additionally manifested a surprising anomalous early onset in delocalization of valence charge density, contradicting predictions of all models based on either ground state electronic structure or (high-energy density) plasma physics. This particular result outlines a future path for studies of ordered insulators heated to temperatures on the order of the band gap. Such experiments will offer strong tests of electronic strucure theory, implementing a scientific approach that sees measurement of real-space charge density via x-ray diffraction (XRD) as a particularly effectve means to constrain density functional theory (DFT)-based modeling of the solid state/plasma transitional regime.

Quantitative disentanglement of coherent and incoherent laser-induced surface deformations by time-resolved x-ray reflectivity

NASA Astrophysics Data System (ADS)

Sander, M.; Pudell, J.-E.; Herzog, M.; Bargheer, M.; Bauer, R.; Besse, V.; Temnov, V.; Gaal, P.

2017-12-01

We present time-resolved x-ray reflectivity measurements on laser excited coherent and incoherent surface deformations of thin metallic films. Based on a kinematical diffraction model, we derive the surface amplitude from the diffracted x-ray intensity and resolve transient surface excursions with sub-Å spatial precision and 70 ps temporal resolution. The analysis allows for decomposition of the surface amplitude into multiple coherent acoustic modes and a substantial contribution from incoherent phonons which constitute the sample heating.

Structural studies of liquid Co–Sn alloys

PubMed Central

Yakymovych, A.; Shtablavyi, I.; Mudry, S.

2014-01-01

An analysis of the structure features of liquid Co–Sn alloys has been performed by means of X-ray diffraction method, viscosity coefficient analysis and computer simulation method. The X-ray diffraction investigations were carried out over a wide concentration range at the temperature 1473 K. It was found that the structure of these alloys can be described in the frame of independent X-ray scattering model. The viscosity coefficient was calculated by an excess entropy scaling and compared with experimental data. PMID:25328282

The potential for the indirect crystal structure verification of methyl glycosides based on acetates' parent structures: GIPAW and solid-state NMR approaches

NASA Astrophysics Data System (ADS)

Szeleszczuk, Łukasz; Gubica, Tomasz; Zimniak, Andrzej; Pisklak, Dariusz M.; Dąbrowska, Kinga; Cyrański, Michał K.; Kańska, Marianna

2017-10-01

A convenient method for the indirect crystal structure verification of methyl glycosides was demonstrated. Single-crystal X-ray diffraction structures for methyl glycoside acetates were deacetylated and subsequently subjected to DFT calculations under periodic boundary conditions. Solid-state NMR spectroscopy served as a guide for calculations. A high level of accuracy of the modelled crystal structures of methyl glycosides was confirmed by comparison with published results of neutron diffraction study using RMSD method.

The Influence of Growth Temperature on Sb Incorporation in InAsSb, and the Temperature-dependent Impact of Bi Surfactants

DTIC Science & Technology

2014-01-01

resolution X - ray diffraction (XRD) were collected for all samples, and reciprocal space maps (RSMs) were collected from selected samples. The complete data...exposure. The lines represent the model fit. 19 13 Figure 1. Triple axis x - ray diffraction from the bi-layered InAsSb structures grown on GaSb at...Applied Physics, Structural properties of bismuth‐bearing semiconductor alloys, 63 (1988) 107. 18 12 Figure Captions Figure 1. Triple axis x - ray

The Harper–Hofstadter Hamiltonian and conical diffraction in photonic lattices with grating assisted tunneling

DOE PAGES

Dubček, Tena; Lelas, Karlo; Jukić, Dario; ...

2015-12-07

Here we propose the realization of a grating assisted tunneling scheme for tunable synthetic magnetic fields in optically induced one- and two-dimensional dielectric photonic lattices. As a signature of the synthetic magnetic fields, we demonstrate conical diffraction patterns in particular realization of these lattices, which possess Dirac points in k-space. Lastly, we compare the light propagation in these realistic (continuous) systems with the evolution in discrete models representing the Harper-Hofstadter Hamiltonian, and obtain excellent agreement.

Transmission-line model to design matching stage for light coupling into two-dimensional photonic crystals.

PubMed

Miri, Mehdi; Khavasi, Amin; Mehrany, Khashayar; Rashidian, Bizhan

2010-01-15

The transmission-line analogy of the planar electromagnetic reflection problem is exploited to obtain a transmission-line model that can be used to design effective, robust, and wideband interference-based matching stages. The proposed model based on a new definition for a scalar impedance is obtained by using the reflection coefficient of the zeroth-order diffracted plane wave outside the photonic crystal. It is shown to be accurate for in-band applications, where the normalized frequency is low enough to ensure that the zeroth-order diffracted plane wave is the most important factor in determining the overall reflection. The frequency limitation of employing the proposed approach is explored, highly dispersive photonic crystals are considered, and wideband matching stages based on binomial impedance transformers are designed to work at the first two photonic bands.

Computational modeling of drug-resistant bacteria. Final report

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

MacDougall, Preston

2015-03-12

Initial proposal summary: The evolution of antibiotic-resistant mutants among bacteria (superbugs) is a persistent and growing threat to public health. In many ways, we are engaged in a war with these microorganisms, where the corresponding arms race involves chemical weapons and biological targets. Just as advances in microelectronics, imaging technology and feature recognition software have turned conventional munitions into smart bombs, the long-term objectives of this proposal are to develop highly effective antibiotics using next-generation biomolecular modeling capabilities in tandem with novel subatomic feature detection software. Using model compounds and targets, our design methodology will be validated with correspondingly ultra-highmore » resolution structure-determination methods at premier DOE facilities (single-crystal X-ray diffraction at Argonne National Laboratory, and neutron diffraction at Oak Ridge National Laboratory). The objectives and accomplishments are summarized.« less

Local and average structures of BaTiO 3-Bi(Zn 1/2Ti 1/2)O 3

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

Usher, Tedi-Marie; Iamsasri, Thanakorn; Forrester, Jennifer S.

The complex crystallographic structures of (1-x)BaTiO 3-xBi(Zn 1/2Ti 1/2)O 3 (BT-xBZT) are examined using high resolution synchrotron X-ray diffraction, neutron diffraction, and neutron pair distribution function (PDF) analyses. The short-range structures are characterized from the PDFs, and a combined analysis of the X-ray and neutron diffraction patterns is used to determine the long-range structures. Our results demonstrate that the structure appears different when averaged over different length scales. In all compositions, the local structures determined from the PDFs show local tetragonal distortions (i.e., c/a > 1). But, a box-car fitting analysis of the PDFs reveals variations at different length scales.more » For 0.80BT-0.20BZT and 0.90BT-0.10BZT, the tetragonal distortions decrease at longer atom-atom distances (e.g., 30 vs. 5 ). When the longest distances are evaluated (r > 40 ), the lattice parameters approach cubic. Neutron and X-ray diffraction yield further information about the long-range structure. Compositions 0.80BT-0.20BZT and 0.90BT-0.10BZT appear cubic by Bragg diffraction (no peak splitting), consistent with the PDFs at long distances. However, these patterns cannot be adequately fit using a cubic lattice model; modeling their structures with the P4mm space group allows for a better fit to the patterns because the space group allows for c-axis atomic displacements that occur at the local scale. Furthermore, for the compositions 0.92BT-0.08BZT and 0.94BT-0.06BZT, strong tetragonal distortions are observed at the local scale and a less-distorted tetragonal structure is observed at longer length scales. In Rietveld refinements, the latter is modeled using a tetragonal phase. Since the peak overlap in these two-phase compositions limits the ability to model the local-scale structures as tetragonal, it is approximated in the refinements as a cubic phase. These results demonstrate that alloying BT with BZT results in increased disorder and disrupts the long-range ferroelectric symmetry present in BT, while the large tetragonal distortion present in BZT persists at the local scale.« less

Local and average structures of BaTiO 3-Bi(Zn 1/2Ti 1/2)O 3

DOE PAGES

Usher, Tedi-Marie; Iamsasri, Thanakorn; Forrester, Jennifer S.; ...

2016-11-11

The complex crystallographic structures of (1-x)BaTiO 3-xBi(Zn 1/2Ti 1/2)O 3 (BT-xBZT) are examined using high resolution synchrotron X-ray diffraction, neutron diffraction, and neutron pair distribution function (PDF) analyses. The short-range structures are characterized from the PDFs, and a combined analysis of the X-ray and neutron diffraction patterns is used to determine the long-range structures. Our results demonstrate that the structure appears different when averaged over different length scales. In all compositions, the local structures determined from the PDFs show local tetragonal distortions (i.e., c/a > 1). But, a box-car fitting analysis of the PDFs reveals variations at different length scales.more » For 0.80BT-0.20BZT and 0.90BT-0.10BZT, the tetragonal distortions decrease at longer atom-atom distances (e.g., 30 vs. 5 ). When the longest distances are evaluated (r > 40 ), the lattice parameters approach cubic. Neutron and X-ray diffraction yield further information about the long-range structure. Compositions 0.80BT-0.20BZT and 0.90BT-0.10BZT appear cubic by Bragg diffraction (no peak splitting), consistent with the PDFs at long distances. However, these patterns cannot be adequately fit using a cubic lattice model; modeling their structures with the P4mm space group allows for a better fit to the patterns because the space group allows for c-axis atomic displacements that occur at the local scale. Furthermore, for the compositions 0.92BT-0.08BZT and 0.94BT-0.06BZT, strong tetragonal distortions are observed at the local scale and a less-distorted tetragonal structure is observed at longer length scales. In Rietveld refinements, the latter is modeled using a tetragonal phase. Since the peak overlap in these two-phase compositions limits the ability to model the local-scale structures as tetragonal, it is approximated in the refinements as a cubic phase. These results demonstrate that alloying BT with BZT results in increased disorder and disrupts the long-range ferroelectric symmetry present in BT, while the large tetragonal distortion present in BZT persists at the local scale.« less

Analyzing shear band formation with high resolution X-ray diffraction

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

Pagan, Darren C.; Obstalecki, Mark; Park, Jun-Sang

Localization of crystallographic slip into shear bands during uniaxial compression of a copper single crystal is studied using very far-field high-energy diffraction microscopy (vff-HEDM). Diffracted intensity was collected in-situ as the crystal deformed using a unique mobile detector stage that provided access to multiple diffraction peaks with high-angular resolution. From the diffraction data, single crystal orientation pole figures (SCPFs) were generated and are used to track the evolution of the distribution of lattice orientation that develops as slip localizes. To aid the identification of 'signatures' of shear band formation and analyze the SCPF data, a model of slip-driven lattice reorientationmore » within shear bands is introduced. Confidence is built in conclusions drawn from the SCPF data about the character of internal slip localization through comparisons with strain fields on the sample surface measured simultaneously using digital image correlation. From the diffraction data, we find that the active slip direction and slip plane are not directly aligned with the orientation of the shear bands that formed. In fact, by extracting the underlying slip system activity from the SCPF data, we show that intersecting shear bands measured on the surface of the sample arise from slip primarily on the same underlying single slip system. These new vff-HEDM results raise significant questions on the use of surface measurements for slip system activity estimation. (C) 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.« less

An In-situ method for the study of strain broadening usingsynchrotronx-ray diffraction

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

Tang, Chiu C.; Lynch, Peter A.; Cheary, Robert W.

2006-12-15

A tensonometer for stretching metal foils has beenconstructed for the study of strain broadening in x-ray diffraction lineprofiles. This device, which is designed for use on the powderdiffractometer in Station 2.3 at Daresbury Laboratory, allows in-situmeasurements to be performed on samples under stress. It can be used fordata collection in either transmission or reflection modes using eithersymmetric or asymmetric diffraction geometries. As a test case,measurements were carried out on a 18mum thick copper foil experiencingstrain levels of up to 5 percent using both symmetric reflection andsymmetric transmission diffraction. All the diffraction profilesdisplayed peak broadening and asymmetry which increased with strain.more » Themeasured profiles were analysed by the fundamental parameters approachusing the TOPAS peak fitting software. All the observed broadenedprofiles were modelled by convoluting a refineable diffraction profile,representing the dislocation and crystallite size broadening, with afixed instrumental profile pre-determined usinghigh quality LaB6reference powder. The de-convolution process yielded "pure" sampleintegral breadths and asymmetry results which displayed a strongdependence on applied strain and increased almost linearly with appliedstrain. Assuming crystallite size broadening in combination withdislocation broadening arising from fcc a/2<110>111 dislocations,we have extracted the variation of mechanic al property with strain. Theobservation of both peak asymmetry and broadening has been interpreted asa manifestation of a cellular structure with cell walls and cellinteriors possessing high and low dislocation densities.« less

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.

A new theory for X-ray diffraction.

PubMed

Fewster, Paul F

2014-05-01

This article proposes a new theory of X-ray scattering that has particular relevance to powder diffraction. The underlying concept of this theory is that the scattering from a crystal or crystallite is distributed throughout space: this leads to the effect that enhanced scatter can be observed at the `Bragg position' even if the `Bragg condition' is not satisfied. The scatter from a single crystal or crystallite, in any fixed orientation, has the fascinating property of contributing simultaneously to many `Bragg positions'. It also explains why diffraction peaks are obtained from samples with very few crystallites, which cannot be explained with the conventional theory. The intensity ratios for an Si powder sample are predicted with greater accuracy and the temperature factors are more realistic. Another consequence is that this new theory predicts a reliability in the intensity measurements which agrees much more closely with experimental observations compared to conventional theory that is based on `Bragg-type' scatter. The role of dynamical effects (extinction etc.) is discussed and how they are suppressed with diffuse scattering. An alternative explanation for the Lorentz factor is presented that is more general and based on the capture volume in diffraction space. This theory, when applied to the scattering from powders, will evaluate the full scattering profile, including peak widths and the `background'. The theory should provide an increased understanding of the reliability of powder diffraction measurements, and may also have wider implications for the analysis of powder diffraction data, by increasing the accuracy of intensities predicted from structural models.

Macromolecular diffractive imaging using imperfect crystals

PubMed Central

Ayyer, Kartik; Yefanov, Oleksandr; Oberthür, Dominik; Roy-Chowdhury, Shatabdi; Galli, Lorenzo; Mariani, Valerio; Basu, Shibom; Coe, Jesse; Conrad, Chelsie E.; Fromme, Raimund; Schaffer, Alexander; Dörner, Katerina; James, Daniel; Kupitz, Christopher; Metz, Markus; Nelson, Garrett; Lourdu Xavier, Paulraj; Beyerlein, Kenneth R.; Schmidt, Marius; Sarrou, Iosifina; Spence, John C. H.; Weierstall, Uwe; White, Thomas A.; Yang, Jay-How; Zhao, Yun; Liang, Mengning; Aquila, Andrew; Hunter, Mark S.; Robinson, Joseph S.; Koglin, Jason E.; Boutet, Sébastien; Fromme, Petra; Barty, Anton; Chapman, Henry N.

2016-01-01

The three-dimensional structures of macromolecules and their complexes are predominantly elucidated by X-ray protein crystallography. A major limitation is access to high-quality crystals, to ensure X-ray diffraction extends to sufficiently large scattering angles and hence yields sufficiently high-resolution information that the crystal structure can be solved. The observation that crystals with shrunken unit-cell volumes and tighter macromolecular packing often produce higher-resolution Bragg peaks1,2 hints that crystallographic resolution for some macromolecules may be limited not by their heterogeneity but rather by a deviation of strict positional ordering of the crystalline lattice. Such displacements of molecules from the ideal lattice give rise to a continuous diffraction pattern, equal to the incoherent sum of diffraction from rigid single molecular complexes aligned along several discrete crystallographic orientations and hence with an increased information content3. Although such continuous diffraction patterns have long been observed—and are of interest as a source of information about the dynamics of proteins4 —they have not been used for structure determination. Here we show for crystals of the integral membrane protein complex photosystem II that lattice disorder increases the information content and the resolution of the diffraction pattern well beyond the 4.5 Å limit of measurable Bragg peaks, which allows us to directly phase5 the pattern. With the molecular envelope conventionally determined at 4.5 Å as a constraint, we then obtain a static image of the photosystem II dimer at 3.5 Å resolution. This result shows that continuous diffraction can be used to overcome long-supposed resolution limits of macromolecular crystallography, with a method that puts great value in commonly encountered imperfect crystals and opens up the possibility for model-free phasing6,7. PMID:26863980

Active cooling of pulse compression diffraction gratings for high energy, high average power ultrafast lasers

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

Alessi, David A.; Rosso, Paul A.; Nguyen, Hoang T.

Laser energy absorption and subsequent heat removal from diffraction gratings in chirped pulse compressors poses a significant challenge in high repetition rate, high peak power laser development. In order to understand the average power limitations, we have modeled the time-resolved thermo-mechanical properties of current and advanced diffraction gratings. We have also developed and demonstrated a technique of actively cooling Petawatt scale, gold compressor gratings to operate at 600W of average power - a 15x increase over the highest average power petawatt laser currently in operation. As a result, combining this technique with low absorption multilayer dielectric gratings developed in ourmore » group would enable pulse compressors for petawatt peak power lasers operating at average powers well above 40kW.« less

Performance evaluation of Bragg coherent diffraction imaging

DOE PAGES

Ozturk, Hande; Huang, X.; Yan, H.; ...

2017-10-03

In this study, we present a numerical framework for modeling three-dimensional (3D) diffraction data in Bragg coherent diffraction imaging (Bragg CDI) experiments and evaluating the quality of obtained 3D complex-valued real-space images recovered by reconstruction algorithms under controlled conditions. The approach is used to systematically explore the performance and the detection limit of this phase-retrieval-based microscopy tool. The numerical investigation suggests that the superb performance of Bragg CDI is achieved with an oversampling ratio above 30 and a detection dynamic range above 6 orders. The observed performance degradation subject to the data binning processes is also studied. Furthermore, this numericalmore » tool can be used to optimize experimental parameters and has the potential to significantly improve the throughput of Bragg CDI method.« less

Space charge effects in ultrafast electron diffraction and imaging

NASA Astrophysics Data System (ADS)

Tao, Zhensheng; Zhang, He; Duxbury, P. M.; Berz, Martin; Ruan, Chong-Yu

2012-02-01

Understanding space charge effects is central for the development of high-brightness ultrafast electron diffraction and microscopy techniques for imaging material transformation with atomic scale detail at the fs to ps timescales. We present methods and results for direct ultrafast photoelectron beam characterization employing a shadow projection imaging technique to investigate the generation of ultrafast, non-uniform, intense photoelectron pulses in a dc photo-gun geometry. Combined with N-particle simulations and an analytical Gaussian model, we elucidate three essential space-charge-led features: the pulse lengthening following a power-law scaling, the broadening of the initial energy distribution, and the virtual cathode threshold. The impacts of these space charge effects on the performance of the next generation high-brightness ultrafast electron diffraction and imaging systems are evaluated.

Active cooling of pulse compression diffraction gratings for high energy, high average power ultrafast lasers

DOE PAGES

Alessi, David A.; Rosso, Paul A.; Nguyen, Hoang T.; ...

2016-12-26

Laser energy absorption and subsequent heat removal from diffraction gratings in chirped pulse compressors poses a significant challenge in high repetition rate, high peak power laser development. In order to understand the average power limitations, we have modeled the time-resolved thermo-mechanical properties of current and advanced diffraction gratings. We have also developed and demonstrated a technique of actively cooling Petawatt scale, gold compressor gratings to operate at 600W of average power - a 15x increase over the highest average power petawatt laser currently in operation. As a result, combining this technique with low absorption multilayer dielectric gratings developed in ourmore » group would enable pulse compressors for petawatt peak power lasers operating at average powers well above 40kW.« less

X-ray diffraction study of the caged magnetic compound DyFe 2 Zn 20 at low temperatures

NASA Astrophysics Data System (ADS)

Ohashi, M.; Ohashi, K.; Sawabu, M.; Miyagawa, M.; Maeta, K.; Isikawa, Y.

2018-05-01

We have carried out high-angle X-ray powder diffraction measurements of the caged magnetic compound DyFe2Zn20 at low temperature between 14 and 300 K. Even though a strong magnetic anisotropy exists in the magnetization and magnetic susceptibility due to strong exchange interaction between Fe and Dy, almost all X-ray powder diffraction peaks correspond to Bragg reflections of the cubic structural models not only at room temperature paramagnetic state but also at low temperature magnetic ordering state. The Debye temperature is obtained to be 227 K from the results of the volumetric thermal expansion coefficient, which is approximately coincident with that of CeRu2Zn20 (245 K) and that of pure Zn metal (235 K).

Microwave response of hole and patch arrays

NASA Astrophysics Data System (ADS)

Taylor, Melita C.; Edmunds, James D.; Hendry, Euan; Hibbins, Alastair P.; Sambles, J. Roy

2010-10-01

The electromagnetic response of two-dimensional square arrays of perfectly conducting square patches, and their complementary structures, is modeled utilizing a modal matching technique and employing Babinet’s principle. This method allows for the introduction of progressively higher diffracted orders and waveguide modes to be included in the calculation, hence aiding understanding of the underlying causal mechanism for the observed response. At frequencies close to, but below, the onset of diffraction, a near-complete reflection condition is predicted, even for low filling fractions: conversely, for high filling fractions a near-complete transmission condition results. These resonance phenomena are associated with evanescent diffraction, which is sufficiently strong to reverse the step change in transmission upon establishment of electrical continuity; i.e., the connected structure demonstrates increased transmission with increasing filling fraction.

Blazed Gratings Recorded in Absorbent Photopolymers.

PubMed

Fernández, Roberto; Gallego, Sergi; Márquez, Andrés; Navarro-Fuster, Víctor; Beléndez, Augusto

2016-03-15

Phase diffractive optical elements, which have many interesting applications, are usually fabricated using a photoresist. In this paper, they were made using a hybrid optic-digital system and a photopolymer as recording medium. We analyzed the characteristics of the input and recording light and then simulated the generation of blazed gratings with different spatial periods in different types of photopolymers using a diffusion model. Finally, we analyzed the output and diffraction efficiencies of the 0 and 1st order so as to compare the simulated values with those measured experimentally. We evaluated the effects of index matching in a standard PVA/AA photopolymer, and in a variation of Biophotopol, a more biocompatible photopolymer. Diffraction efficiencies near 70%, for a wavelength of 633 nm, were achieved for periods longer than 300 µm in this kind of materials.

Coded diffraction system in X-ray crystallography using a boolean phase coded aperture approximation

NASA Astrophysics Data System (ADS)

Pinilla, Samuel; Poveda, Juan; Arguello, Henry

2018-03-01

Phase retrieval is a problem present in many applications such as optics, astronomical imaging, computational biology and X-ray crystallography. Recent work has shown that the phase can be better recovered when the acquisition architecture includes a coded aperture, which modulates the signal before diffraction, such that the underlying signal is recovered from coded diffraction patterns. Moreover, this type of modulation effect, before the diffraction operation, can be obtained using a phase coded aperture, just after the sample under study. However, a practical implementation of a phase coded aperture in an X-ray application is not feasible, because it is computationally modeled as a matrix with complex entries which requires changing the phase of the diffracted beams. In fact, changing the phase implies finding a material that allows to deviate the direction of an X-ray beam, which can considerably increase the implementation costs. Hence, this paper describes a low cost coded X-ray diffraction system based on block-unblock coded apertures that enables phase reconstruction. The proposed system approximates the phase coded aperture with a block-unblock coded aperture by using the detour-phase method. Moreover, the SAXS/WAXS X-ray crystallography software was used to simulate the diffraction patterns of a real crystal structure called Rhombic Dodecahedron. Additionally, several simulations were carried out to analyze the performance of block-unblock approximations in recovering the phase, using the simulated diffraction patterns. Furthermore, the quality of the reconstructions was measured in terms of the Peak Signal to Noise Ratio (PSNR). Results show that the performance of the block-unblock phase coded apertures approximation decreases at most 12.5% compared with the phase coded apertures. Moreover, the quality of the reconstructions using the boolean approximations is up to 2.5 dB of PSNR less with respect to the phase coded aperture reconstructions.

High-Pressure Neutron Diffraction Studies for Materials Sciences and Energy Sciences

NASA Astrophysics Data System (ADS)

Zhao, Y.; Los Alamos High Pressure Materials Research Team

2013-05-01

The development of neutron diffraction under extreme pressure (P) and temperature (T) conditions is highly valuable to condensed matter physics, crystal chemistry, materials sciences, as well as earth and planetary sciences. We have incorporated a 500-ton press TAP-98 into the HiPPO diffractometer at LANSCE to conduct in situ high P-T neutron diffraction experiments. We have worked out a large gem-crystal anvil cell, ZAP, to conduct neutron diffraction experiments at high-P and low-T. The ZAP cell can be used to integrate multiple experimental techniques such as neutron diffraction, laser spectroscopy, and ultrasonic interferometery. Recently, we have developed high-P low-T gas/fluid cells in conjunction with neutron diffraction and inelastic neutron scattering instruments. These techniques enable in-situ and real-time examination of gas uptake/release processes and allow high-resolution time-dependent determination of changes in crystal structure and related reaction kinetics. We have successfully used these techniques to study the equation of state, structural phase transition, and thermo-mechanical properties of metals, ceramics, and minerals. We have conducted researches on the formation of methane and hydrogen clathrates, and hydrogen adsorption of the inclusion compounds such as the recently discovered metal-organic frameworks (MOFs). The aim of our research is to accurately map phase diagram, lattice parameters, thermal parameters, bond lengths, bond angles, neighboring atomic environments, and phase stability in P-T-X space. We are currently developing further high P-T technology with a new "true" triaxial loading press, TAP_6x, to compress cubic sample package to achieve pressures up to 20 GPa and temperatures up to 2000 K in routine experiments. The implementation of TAP_6x300 with high-pressure neutron beamlines is underway for simultaneous high P-T neutron diffraction, ultrasonic, calorimetry, radiography, and tomography studies. Studies based on high-pressure neutron diffraction are important for multidisciplinary science, particularly for the theoretical/computational modeling/simulations.;

Experimental Studies of Elementary Particle Interactions at High Energies

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

Goulianos, Konstantin

This is the final report of a program of research on "Experimental Studies of Elementary Particle Interactions at High Energies'' of the High Energy Physics (HEP) group of The Rockefeller University. The research was carried out using the Collider Detector at Fermilab (CDF) and the Compact Muon Solenoid (CMS) detector at the Large Hadron Collider (LHC) at CERN. Three faculty members, two research associates, and two postdoctoral associates participated in this project. At CDF, we studied proton-antiproton collisions at an energy of 1.96 TeV. We focused on diffractive interactions, in which the colliding antiproton loses a small fraction of itsmore » momentum, typically less than 1%, while the proton is excited into a high mass state retaining its quantum numbers. The study of such collisions provides insight into the nature of the diffractive exchange, conventionally referred to as Pomeron exchange. In studies of W and Z production, we found results that point to a QCD-based interpretation of the diffractive exchange, as predicted in a data-driven phenomenology developed within the Rockefeller HEP group. At CMS, we worked on diffraction, supersymmetry (SUSY), dark matter, large extra dimensions, and statistical applications to data analysis projects. In diffraction, we extended our CDF studies to higher energies working on two fronts: measurement of the single/double diffraction and of the rapidity gap cross sections at 7 TeV, and development of a simulation of diffractive processes along the lines of our successful model used at CDF. Working with the PYTHIA8 Monte Carlo simulation authors, we implemented our model as a PYTHIA8-MBR option in PYTHIA8 and used it in our data analysis. Preliminary results indicate good agreement. We searched for SUSY by measuring parameters in the Constrained Minimal Supersymmetric extension of the Standard Model (CMSSM) and found results which, combined with other experimental constraints and theoretical considerations, indicate that the CMSSM is not a viable model. Expressing our results in terms of simple topologies, we exclude squark masses below 0.75 TeV and gluino masses below 1.1 TeV. Astrophysical measurements suggest that about 80% of the matter density of the Universe is non-luminous. One of the theories on dark matter attributes it to Weakly Interacting Massive Particles (WIMPs). We searched for WIMPs in 7 TeV and 8 TeV collisions at CMS and set limits on WIMP production rates, which are competitive and complementary to those of direct detection experiments. Searching for monojets (events with only one jet), which in a popular model could be produced by a jet paired by a gravitino that escapes into extra dimensions, we significantly improved the previously set limit. Our results have been used to set limits on Higgs decay to invisible particles and on production of top squarks in compressed SUSY scenarios. Statistics. We computed Bayesian reference priors for several types of measurement and used them in the analysis of CMS data; investigated the applicability of bootstrap methods to HEP measurements; studied several issues associated with simple-versus-simple hypothesis testing and applied the resulting methods to the measurement of some properties of the top quark and Higgs boson.« less

Diffraction-controlled backscattering threshold and application to Raman gap

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

Rose, Harvey A.; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544; Mounaix, Philippe

2011-04-15

In most classic analytical models of linear stimulated scatter, light diffraction is omitted, a priori. However, modern laser optic typically includes a variant of the random phase plate [Y. Kato et al., Phys. Rev. Lett. 53, 1057 (1984)], resulting in diffraction limited laser intensity fluctuations - or localized speckles - which may result in explosive reflectivity growth as the average laser intensity approaches a critical value [H. A. Rose and D. F. DuBois, Phys. Rev. Lett. 72, 2883 (1994)]. Among the differences between stimulated Raman scatter (SRS) and stimulated Brillouin scatter is that the SRS scattered light diffracts more stronglymore » than the laser light with increase of electron density. This weakens the tendency of the SRS light to closely follow the most amplified paths, diminishing gain. Let G{sub 0} be the one-dimensional power gain exponent of the stimulated scatter. In this paper we show that differential diffraction gives rise to an increase of G{sub 0} at the SRS physical threshold with increase of electron density up to a drastic disruption of SRS as electron density approaches one fourth of its critical value from below. For three wave interaction lengths not small compared to a speckle length, this is a physically robust Raman gap mechanism.« less

Diffraction Seismic Imaging of the Chalk Group Reservoir Rocks

NASA Astrophysics Data System (ADS)

Montazeri, M.; Fomel, S.; Nielsen, L.

2016-12-01

In this study we investigate seismic diffracted waves instead of seismic reflected waves, which are usually much stronger and carry most of the information regarding subsurface structures. The goal of this study is to improve imaging of small subsurface features such as faults and fractures. Moreover, we focus on the Chalk Group, which contains important groundwater resources onshore and oil and gas reservoirs in the Danish sector of the North Sea. Finding optimum seismic velocity models for the Chalk Group and estimating high-quality stacked sections with conventional processing methods are challenging tasks. Here, we try to filter out as much as possible of undesired arrivals before stacking the seismic data. Further, a plane-wave destruction method is applied on the seismic stack in order to dampen the reflection events and thereby enhance the visibility of the diffraction events. After this initial processing, we estimate the optimum migration velocity using diffraction events in order to obtain a better resolution stack. The results from this study demonstrate how diffraction imaging can be used as an additional tool for improving the images of small-scale features in the Chalk Group reservoir, in particular faults and fractures. Moreover, we discuss the potential of applying this approach in future studies focused on such reservoirs.

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

High-energy transmission Laue micro-beam X-ray diffraction: a probe for intra-granular lattice orientation and elastic strain in thicker samples.

PubMed

Hofmann, Felix; Song, Xu; Abbey, Brian; Jun, Tea-Sung; Korsunsky, Alexander M

2012-05-01

An understanding of the mechanical response of modern engineering alloys to complex loading conditions is essential for the design of load-bearing components in high-performance safety-critical aerospace applications. A detailed knowledge of how material behaviour is modified by fatigue and the ability to predict failure reliably are vital for enhanced component performance. Unlike macroscopic bulk properties (e.g. stiffness, yield stress, etc.) that depend on the average behaviour of many grains, material failure is governed by `weakest link'-type mechanisms. It is strongly dependent on the anisotropic single-crystal elastic-plastic behaviour, local morphology and microstructure, and grain-to-grain interactions. For the development and validation of models that capture these complex phenomena, the ability to probe deformation behaviour at the micro-scale is key. The diffraction of highly penetrating synchrotron X-rays is well suited to this purpose and micro-beam Laue diffraction is a particularly powerful tool that has emerged in recent years. Typically it uses photon energies of 5-25 keV, limiting penetration into the material, so that only thin samples or near-surface regions can be studied. In this paper the development of high-energy transmission Laue (HETL) micro-beam X-ray diffraction is described, extending the micro-beam Laue technique to significantly higher photon energies (50-150 keV). It allows the probing of thicker sample sections, with the potential for grain-level characterization of real engineering components. The new HETL technique is used to study the deformation behaviour of individual grains in a large-grained polycrystalline nickel sample during in situ tensile loading. Refinement of the Laue diffraction patterns yields lattice orientations and qualitative information about elastic strains. After deformation, bands of high lattice misorientation can be identified in the sample. Orientation spread within individual scattering volumes is studied using a pattern-matching approach. The results highlight the inability of a simple Schmid-factor model to capture the behaviour of individual grains and illustrate the need for complementary mechanical modelling.

Modeling the Radar Return of Powerlines Using an Incremental Length Diffraction Coefficient Approach

NASA Astrophysics Data System (ADS)

Macdonald, Douglas

A method for modeling the signal from cables and powerlines in Synthetic Aperture Radar (SAR) imagery is presented. Powerline detection using radar is an active area of research. Accurately identifing the location of powerlines in a scene can be used to aid pilots of low flying aircraft in collision avoidance, or map the electrical infrastructure of an area. The focus of this research was on the forward modeling problem of generating the powerline SAR signal from first principles. Previous work on simulating SAR imagery involved methods that ranged from efficient but insufficiently accurate, depending on the application, to more exact but computationally complex. A brief survey of the numerous ways to model the scattering of electromagnetic radiation is provided. A popular tool that uses the geometric optics approximation for modeling imagery for remote sensing applications across a wide range of modalities is the Digitial Imaging and Remote Sensing Image Generation (DIRSIG) tool. This research shows the way in which DIRSIG generates the SAR phase history is unique compared to other methods used. In particular, DIRSIG uses the geometric optics approximation for the scattering of electromagnetic radiation and builds the phase history in the time domain on a pulse-by-pulse basis. This enables an efficient generation of the phase history of complex scenes. The drawback to this method is the inability to account for diffraction. Since the characteristic diameter of many communication cables and powerlines is on the order of the wavelength of the incident radiation, diffraction is the dominant mechanism by which the radiation gets scattered for these targets. Comparison of DIRSIG imagery to field data shows good scene-wide qualitative agreement as well as Rayleigh distributed noise in the amplitude data, as expected for coherent imaging with speckle. A closer inspection of the Radar Cross Sections of canonical targets such as trihedrals and dihedrals, however, shows DIRSIG consistently underestimated the scattered return, especially away from specular observation angles. This underestimation was particularly pronounced for the dihedral targets which have a low acceptance angle in elevation, probably caused by the lack of a physical optics capability in DIRSIG. Powerlines were not apparent in the simulated data. For modeling powerlines outside of DIRSIG using a standalone approach, an Incremental Length Diffraction Coefficient (ILDC) method was used. Traditionally, this method is used to model the scattered radiation from the edge of a wedge, for example the edges on the wings of a stealth aircraft. The Physical Theory of Diffraction provides the 2D diffraction coefficient and the ILDC method performs an integral along the edge to extend this solution to three dimensions. This research takes the ILDC approach but instead of using the wedge diffraction coefficient, the exact far-field diffraction coefficient for scattering from a finite length cylinder is used. Wavenumber-diameter products are limited to less than or about 10. For typical powerline diameters, this translates to X-band frequencies and lower. The advantage of this method is it allows exact 2D solutions to be extended to powerline geometries where sag is present and it is shown to be more accurate than a pure physical optics approach for frequencies lower than millimeter wave. The Radar Cross Sections produced by this method were accurate to within the experimental uncertainty of measured RF anechoic chamber data for both X and C-band frequencies across an 80 degree arc for 5 different target types and diameters. For the X-band data, the mean error was 6.0% for data with 9.5% measurement uncertainty. For the C-band data, the mean error was 11.8% for data with 14.3% measurement uncertainty. The best results were obtained for X-band data in the HH polarization channel within a 20 degree arc about normal incidence. For this configuration, a mean error of 3.0% for data with a measurement uncertainty of 5.2% was obtained. The least accurate results were obtained for X-band data in the VV polarization channel within a 20 degree arc about normal incidence. For this configuration, a mean error of 8.9% for data with a measurement uncertainty of 5.9% was obtained. This error likely arose from making the smooth cylinder assumption, which neglects the semi-open waveguide TE contribution from the grooves in the helically wound powerline. For field data in an actual X-band circular SAR collection, a mean error of 3.3% for data with a measurement uncertainty of 3.3% was obtained in the HH channel. For the VV channel, a mean error of 9.9% was obtained for data with a measurement uncertainty of 3.4%. Future work for improving this method would likely entail adding a far-field semi-open waveguide contribution to the 2D diffraction coefficient for TE polarized radiation. Accounting for second order diffractions between closely spaced powerlines would also lead to improved accuracy for simulated field data.

Carrier Dynamics and Application of the Phase Coherent Photorefractive Effect in ZnSe Quantum Wells

NASA Astrophysics Data System (ADS)

Dongol, Amit

The intensity dependent diffraction efficiency of a phase coherent photorefractive (PCP) ZnSe quantum well (QW) is investigated at 80 K in a two-beam four-wave mixing (FWM) configuration using 100 fs laser pulses with a repetition rate of 80 MHz. The observed diffraction efficiencies of the first and second-order diffracted beam are on the order of 10-3 and 10-5, respectively, revealing nearly no intensity dependence. The first-order diffraction is caused by the PCP effect where the probe-pulse is diffracted due to a long-living incoherent electron density grating in the QW. The second-order diffraction is created by a combination of diffraction processes. For negative probe-pulse delay, the exciton polarization is diffracted at the electron grating twice by a cascade effect. For positive delay, the diffracted signal is modified by the destructive interference with a chi(5) generated signal due to a dynamical screening effect. Model calculations of the signal traces based on the optical Bloch equations considering inhomogeneous broadening of exciton energies are in good agreement with the experimental data. To study the carrier dynamics responsible for the occurrence of the PCP effect, threebeam FWM experiments are carried out. The non-collinear wave-vectors k1 , k2 and k3 at central wavelength of 441 nm (~2.81 eV) were resonantly tuned to the heavy-hole exciton transition energy at 20 K. In the FWM experiment the time coincident strong pump pulses k1 and k2 create both an exciton density grating in the QW and an electron-hole pair grating in the GaAs while the delayed weak pulse k3 simultaneously probes the exciton lifetime as well as the electron grating capture time. The model calculations are in good agreement with the experimental results also providing information about the transfer delay of electrons arriving from the substrate to the QW. For negative probe-pulse delay we still observe a diffracted signal due to the long living electron density grating in the QW. The electron grating build-up and decay times are also studied with the modified three-beam FWM set-up. Using an optical shutter for pump pulses k1and k2, the dynamics of the electron grating formation and its decay is continuously probed by a delayed pulse k3. The obtained build-up and decay times are found to depend nearly linearly on the intensity of incident pulses k1 and k2 being on the order of several microseconds at low pump intensities. The PCP effect in ZnSe QW possesses a time-gating capability which can be used for real-time holographic imaging. In this work we demonstrate contrast enhanced real time holographic imaging (CEHI) of floating glass beads and of living unicellular animals (Paramecium and Euglena cells) in aqueous solution. We also demonstrate CEHI of a ~100 im thick wire concealed behind a layer of chicken skin. The results demonstrate the potential of PCP QWs for real-time and depth-resolved imaging of moving micrometer sized biological objects in transparent media or of obscured objects in turbid media.

Experimental and theoretical study of rotationally inelastic diffraction of H{sub 2}(D{sub 2}) from methyl-terminated Si(111)

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

Nihill, Kevin J.; Hund, Zachary M.; Sibener, S. J., E-mail: s-sibener@uchicago.edu

2016-08-28

Fundamental details concerning the interaction between H{sub 2} and CH{sub 3}–Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H{sub 2} and D{sub 2} from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H{sub 2} compared to the strong RID features observed for D{sub 2} over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuationmore » of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH{sub 3}–Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H{sub 2} and D{sub 2} have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H{sub 2} (D{sub 2}) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H{sub 2}(D{sub 2})/CH{sub 3}−Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H{sub 2} with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.« less

The measurement capabilities of cross-sectional profile of Nanoimprint template pattern using small angle x-ray scattering

NASA Astrophysics Data System (ADS)

Yamanaka, Eiji; Taniguchi, Rikiya; Itoh, Masamitsu; Omote, Kazuhiko; Ito, Yoshiyasu; Ogata, Kiyoshi; Hayashi, Naoya

2016-05-01

Nanoimprint lithography (NIL) is one of the most potential candidates for the next generation lithography for semiconductor. It will achieve the lithography with high resolution and low cost. High resolution of NIL will be determined by a high definition template. Nanoimprint lithography will faithfully transfer the pattern of NIL template to the wafer. Cross-sectional profile of the template pattern will greatly affect the resist profile on the wafer. Therefore, the management of the cross-sectional profile is essential. Grazing incidence small angle x-ray scattering (GI-SAXS) technique has been proposed as one of the method for measuring cross-sectional profile of periodic nanostructure pattern. Incident x-rays are irradiated to the sample surface with very low glancing angle. It is close to the critical angle of the total reflection of the x-ray. The scattered x-rays from the surface structure are detected on a two-dimensional detector. The observed intensity is discrete in the horizontal (2θ) direction. It is due to the periodicity of the structure, and diffraction is observed only when the diffraction condition is satisfied. In the vertical (β) direction, the diffraction intensity pattern shows interference fringes reflected to height and shape of the structure. Features of the measurement using x-ray are that the optical constant for the materials are well known, and it is possible to calculate a specific diffraction intensity pattern based on a certain model of the cross-sectional profile. The surface structure is estimated by to collate the calculated diffraction intensity pattern that sequentially while changing the model parameters with the measured diffraction intensity pattern. Furthermore, GI-SAXS technique can be measured an object in a non-destructive. It suggests the potential to be an effective tool for product quality assurance. We have developed a cross-sectional profile measurement of quartz template pattern using GI-SAXS technique. In this report, we will report the measurement capabilities of GI-SAXS technique as a cross-sectional profile measurement tool of NIL quartz template pattern.

Neutron diffraction measurements and micromechanical modelling of temperature-dependent variations in TATB lattice parameters

DOE PAGES

Yeager, John D.; Luscher, Darby J.; Vogel, Sven C.; ...

2016-02-02

Triaminotrinitrobenzene (TATB) is a highly anisotropic molecular crystal used in several plastic-bonded explosive (PBX) formulations. TATB-based explosives exhibit irreversible volume expansion (“ratchet growth”) when thermally cycled. A theoretical understanding of the relationship between anisotropy of the crystal, crystal orientation distribution (texture) of polycrystalline aggregates, and the intergranular interactions leading to this irreversible growth is necessary to accurately develop physics-based predictive models for TATB-based PBXs under various thermal environments. In this work, TATB lattice parameters were measured using neutron diffraction during thermal cycling of loose powder and a pressed pellet. The measured lattice parameters help clarify conflicting reports in the literaturemore » as these new results are more consistent with one set of previous results than another. The lattice parameters of pressed TATB were also measured as a function of temperature, showing some differences from the powder. This data is used along with anisotropic single-crystal stiffness moduli reported in the literature to model the nominal stresses associated with intergranular constraints during thermal expansion. The texture of both specimens were characterized and the pressed pellet exhibits preferential orientation of (001) poles along the pressing direction, whereas no preferred orientation was found for the loose powder. Lastly, thermal strains for single-crystal TATB computed from lattice parameter data for the powder is input to a self-consistent micromechanical model, which predicts the lattice parameters of the constrained TATB crystals within the pellet. The agreement of these model results with the diffraction data obtained from the pellet is discussed along with future directions of research.« less

In-situ neutron diffraction of a quasicrystal-containing Mg alloy interpreted using a new polycrystal plasticity model of hardening due to {10.2} tensile twinning

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

Agnew, S. R.; Singh, A.; Calhoun, C. A.

Due to the excellent balance of strength and ductility exhibited by some Mg-Zn-RE (Y subgroup rare earth element) alloys, which contain icosahedral quasicrystalline precipitates, it is of interest to examine their deformation mechanisms. Furthermore, the internal strain evolution Mg-3at%Zn-0.5 at%Y with 4 vol% i-phase was measured using in-situ neutron diffraction. The extruded samples exhibit an initially weak <10.0> || extrusion direction “rod texture,” distinct from the normally strong texture of extruded Mg alloys, but the grain size is unexceptional (16.7 ± 2.1 μm). The initially weak texture contributes to a nearly symmetric yielding response between tension and compression. The hardeningmore » responses are asymmetric, however, since {10.2} extension twinning is significantly more active during compressive straining, despite the initially weak texture. In-situ neutron diffraction tension and compression experiments parallel to the extrusion direction, together with elasto-plastic self-consistent (EPSC) crystal plasticity modeling, reveal the strength and hardening behavior of individual slip and twinning modes. A model that was previously published about twinning-detwinning (TDT) is implemented within the EPSC framework, and it is proven effective for describing the observed, mild tension-compression asymmetry. This is not possible with previous EPSC-based models of twinning. Finally, the description of hardening within the TDT model is modified, in order to accurately describe the evolution of internal strains within the twins.« less

In-situ neutron diffraction of a quasicrystal-containing Mg alloy interpreted using a new polycrystal plasticity model of hardening due to {10.2} tensile twinning

DOE PAGES

Agnew, S. R.; Singh, A.; Calhoun, C. A.; ...

2018-09-17

Due to the excellent balance of strength and ductility exhibited by some Mg-Zn-RE (Y subgroup rare earth element) alloys, which contain icosahedral quasicrystalline precipitates, it is of interest to examine their deformation mechanisms. Furthermore, the internal strain evolution Mg-3at%Zn-0.5 at%Y with 4 vol% i-phase was measured using in-situ neutron diffraction. The extruded samples exhibit an initially weak <10.0> || extrusion direction “rod texture,” distinct from the normally strong texture of extruded Mg alloys, but the grain size is unexceptional (16.7 ± 2.1 μm). The initially weak texture contributes to a nearly symmetric yielding response between tension and compression. The hardeningmore » responses are asymmetric, however, since {10.2} extension twinning is significantly more active during compressive straining, despite the initially weak texture. In-situ neutron diffraction tension and compression experiments parallel to the extrusion direction, together with elasto-plastic self-consistent (EPSC) crystal plasticity modeling, reveal the strength and hardening behavior of individual slip and twinning modes. A model that was previously published about twinning-detwinning (TDT) is implemented within the EPSC framework, and it is proven effective for describing the observed, mild tension-compression asymmetry. This is not possible with previous EPSC-based models of twinning. Finally, the description of hardening within the TDT model is modified, in order to accurately describe the evolution of internal strains within the twins.« less

Experimental study of planetary gases with applications to planetary interior models

NASA Technical Reports Server (NTRS)

Bell, Peter M.; Mao, Ho-Kwang

1988-01-01

High-pressure experimental data on planetary materials are critical in developing planetary models and in addressing otherwise insoluble problems of the internal structure of the major planets. Progress in the last five years has been particularly marked. Maximum static pressure of 550 GPa was achieved. For the first time, X-ray diffraction of solidified gases (Ne, Xe) and ices (H2O) were obtained at pressures above one megabar, single-crystal diffraction of ultralight elements (H2, He) were detected up to 25 GPa, pressures over 200 GPa at 77 K were reached in solid hydrogen, including the discovery of a phase transformation in the molecular solid. Advances in instrumentation and new measurements performed during 1983 to 1988 are summarized.

Rigorous description of holograms of particles illuminated by an astigmatic elliptical Gaussian beam

NASA Astrophysics Data System (ADS)

Yuan, Y. J.; Ren, K. F.; Coëtmellec, S.; Lebrun, D.

2009-02-01

The digital holography is a non-intrusive optical metrology and well adapted for the measurement of the size and velocity field of particles in the spray of a fluid. The simplified model of an opaque disk is often used in the treatment of the diagrams and therefore the refraction and the third dimension diffraction of the particle are not taken into account. We present in this paper a rigorous description of the holographic diagrams and evaluate the effects of the refraction and the third dimension diffraction by comparison to the opaque disk model. It is found that the effects are important when the real part of the refractive index is near unity or the imaginary part is non zero but small.

Deactivation of Zeolite Catalyst H-ZSM-5 during Conversion of Methanol to Gasoline: Operando Time- and Space-Resolved X-ray Diffraction.

PubMed

Rojo-Gama, Daniel; Mentel, Lukasz; Kalantzopoulos, Georgios N; Pappas, Dimitrios K; Dovgaliuk, Iurii; Olsbye, Unni; Lillerud, Karl Petter; Beato, Pablo; Lundegaard, Lars F; Wragg, David S; Svelle, Stian

2018-03-15

The deactivation of zeolite catalyst H-ZSM-5 by coking during the conversion of methanol to hydrocarbons was monitored by high-energy space- and time-resolved operando X-ray diffraction (XRD) . Space resolution was achieved by continuous scanning along the axial length of a capillary fixed bed reactor with a time resolution of 10 s per scan. Using real structural parameters obtained from XRD, we can track the development of coke at different points in the reactor and link this to a kinetic model to correlate catalyst deactivation with structural changes occurring in the material. The "burning cigar" model of catalyst bed deactivation is directly observed in real time.

Simulation of the UT inspection of planar defects using a generic GTD-Kirchhoff approach

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

Dorval, Vincent, E-mail: vincent.dorval@cea.fr; Darmon, Michel, E-mail: vincent.dorval@cea.fr; Chatillon, Sylvain, E-mail: vincent.dorval@cea.fr

2015-03-31

The modeling of ultrasonic Non Destructive Evaluation often plays an important part in the assessment of detection capabilities or as a help to interpret experiments. The ultrasonic modeling tool of the CIVA platform uses semi-analytical approximations for fast computations. Kirchhoff and GTD are two classical approximations for the modeling of echoes from plane-like defects such as cracks, and they aim at taking into account two different types of physical phenomena. The Kirchhoff approximation is mainly suitable to predict specular reflections from the flaw surface, whereas GTD is dedicated to the modeling of edge diffraction. As a consequence, these two approximationsmore » have distinct and complementary validity domains. Choosing between them requires expertise and is problematic in some inspection configurations. The Physical Theory of Diffraction (PTD) was developed based on both Kirchhoff and GTD in order to combine their advantages and overcome their limitations. The theoretical basis for PTD and its integration in the CIVA modeling approach are discussed in this communication. Several results that validate this newly developed model and illustrate its advantages are presented.« less

Structure analysis of Si(111)-7 × 7 reconstructed surface by transmission electron diffraction

NASA Astrophysics Data System (ADS)

Takayanagi, Kunio; Tanishiro, Yasumasa; Takahashi, Shigeki; Takahashi, Masaetsu

1985-12-01

The atomic structure of the 7 × 7 reconstructed Si(111) surface has been analysed by ultra-high vacuum (UHV) transmission electron diffraction (TED). A possible projected structure of the surface is deduced from the intensity distribution in TED patterns of normal electron incidence and from Patterson and Fourier syntheses of the intensities. A new three-dimensional structure model, the DAS model, is proposed: The model consists of 12 adatoms arranged locally in the 2 × 2 structure, a stacking fault layer and a layer with a vacancy at the corner and 9 dimers on the sides of each of the two triangular subcells of the 7 × 7 unit cell. The silicon layers in one subcell are stacked with the normal sequence, CcAaB + adatoms, while those in the other subcell are stacked with a faulted sequence, CcAa/C + adatoms. The model has only 19 dangling bonds, the smallest number among models so far proposed. Previously proposed models are tested quantitatively by the TED intensity. Advantages and limits of the TED analysis are discussed.

A novel automotive headlight system based on digital micro-mirror devices and diffractive optical elements

NASA Astrophysics Data System (ADS)

Su, Ping; Song, Yuming; Ma, Jianshe

2018-01-01

The DMD (Digital Micro-mirror Device) has the advantages of high refresh rate and high diffraction efficiency, and these make it become an ideal loader of multiple modes illumination. DOEs (Diffractive Optical Element) have the advantages of high degree of freedom, light weight, easy to copy, low cost etc., and can be used to reduce the weight, complexity, cost of optical system. A novel automotive headlamp system using DMD as the light distribution element and a DOE as the light field modulation device is proposed in this paper. The pure phase DOE is obtained by the GS algorithm using Rayleigh-Sommerfeld diffraction integral model. Based on the standard automotive headlamp light intensity distribution in the target plane, the amplitude distribution of DMD is obtained by numerical simulation, and the grayscale diagram loaded on the DMD can be obtained accordingly. Finally, according to simulation result, the light intensity distribution in the target plane is proportional to the national standard, hence verifies the validity of the novel system. The novel illumination system proposed in this paper provides a reliable hardware platform for the intelligent headlamps.

Determination of a Two-Phase Structure of Nanocrystals: GaN and SiC

NASA Technical Reports Server (NTRS)

Palosz, W.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Lojkowski, W.; Bismayer, U.; Neuefeind, J.; Weber, H.-P.; Janik, J. F.;

Detection of nanoscale embedded layers using laboratory specular X-ray diffraction

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

Beekman, Matt, E-mail: matt.beekman@oit.edu; Rodriguez, Gabriel; Atkins, Ryan

Unusual specular X-ray diffraction patterns have been observed from certain thin film intergrowths of metal monochalcogenide (MX) and transition metal dichalcogenide (TX{sub 2}) structures. These patterns exhibit selective “splitting” or broadening of selected (00l) diffraction peaks, while other (00l) reflections remain relatively unaffected [Atkins et al., Chem. Mater. 24, 4594 (2012)]. Using a simplified optical model in the kinematic approximation, we illustrate that these peculiar and somewhat counterintuitive diffraction features can be understood in terms of additional layers of one of the intergrowth components, MX or TX{sub 2}, interleaved between otherwise “ideal” regions of MX-TX{sub 2} intergrowth. The interpretation ismore » in agreement with scanning transmission electron microscope imaging, which reveals the presence of such stacking “defects” in films prepared from non-ideal precursors. In principle, the effect can be employed as a simple, non-destructive laboratory probe to detect and characterize ultrathin layers of one material, e.g., 2-dimensional crystals, embedded between two slabs of a second material, effectively using the two slabs as a highly sensitive interferometer of their separation distance.« less

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.

In-Situ Neutron Diffraction Studies of Micromechanical Behavior in a Friction Stir Welded AA7475-T761

NASA Astrophysics Data System (ADS)

Liu, X. P.; Lin Peng, R.; Hofmann, M.; Johansson, S.; Wang, Y. D.

2011-01-01

An in-situ neutron diffraction technique was used to investigate the lattice strain distributions and micromechanical behavior in a friction stir welded (FSW) sheet of AA7475-T761. The neutron diffraction experiments were performed on the spectrometer for material research, STRESS-SPEC, at FRM II (Garching, Germany). The lattice strain profiles around the weld center were measured as a function of the applied strain during the tensile loading and unloading. The anisotropic elastic and plastic properties of the FSW aluminum alloy were simulated by elasto-plastic self-consistent (EPSC) model to predict the anisotropic deformation behaviors involving the grain-to-grain interactions. Material parameters used for describing the constitutive laws of each test position were determined from the measured lattice strain distributions for different diffraction hkl planes as well as the macroscopic stress-strain curve of the FSW aluminum alloy. A good agreement between experimental results and numerical simulations was obtained. The present investigations provided a reliable prediction of the anisotropic micromechanical behavior of the FSW aluminum alloy during tensile deformation.

Electron diffraction study of the sillenites Bi{sub 12}SiO{sub 20}, Bi{sub 25}FeO{sub 39} and Bi{sub 25}InO{sub 39}: Evidence of short-range ordering of oxygen-vacancies in the trivalent sillenites

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

Scurti, Craig A.; Arenas, D. J.; Auvray, Nicolas

We present an electron diffraction study of three sillenites, Bi{sub 12}SiO{sub 20}, Bi{sub 25}FeO{sub 39}, and Bi{sub 25}InO{sub 39} synthesized using the solid-state method. We explore a hypothesis, inspired by optical studies in the literature, that suggests that trivalent sillenites have additional disorder not present in the tetravalent compounds. Electron diffraction patterns of Bi{sub 25}FeO{sub 39} and Bi{sub 25}InO{sub 39} show streaks that confirm deviations from the ideal sillenite structure. Multi-slice simulations of electron-diffraction patterns are presented for different perturbations to the sillenite structure - partial substitution of the M site by Bi{sup 3+}, random and ordered oxygen-vacancies, and amore » frozen-phonon model. Although comparison of experimental data to simulations cannot be conclusive, we consider the streaks as evidence of short-range ordered oxygen-vacancies.« less

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.

Comparative Analysis of Thaumatin Crystals Grown on Earth and in Microgravity. Experiment 23

NASA Technical Reports Server (NTRS)

Ng, Joseph D.; Lorber, Bernard; Giege, Richard; Koszelak, Stanley; Day, John; Greenwood, Aaron; McPherson, Alexander

1998-01-01

The protein thaumatin was studied as a model macromolecule for crystallization in microgravity environment experiments conducted on two U.S. Space Shuttle missions (second United States Microgravity Laboratory (USML-2) and Life and Microgravity Spacelab (LMS)). In this investigation we evaluated and compared the quality of space- and Earth-grown thaumatin crystals using x-ray diffraction analysis and characterized them according to crystal size, diffraction resolution limit, and mosaicity. Two different approaches for growing thaumatin crystals in the microgravity environment, dialysis and liquid-liquid diffusion, were employed as a joint experiment by our two investigative teams. Thaumatin crystals grown under a microgravity environment were generally larger in volume with fewer total crystals. They diffracted to significantly higher resolution and with improved diffraction properties as judged by relative Wilson plots. The mosaicity for space-grown crystals was significantly less than for those grown on Earth. Increasing concentrations of protein in the crystallization chambers under microgravity lead to larger crystals. The data presented here lend further support to the idea that protein crystals of improved quality can be obtained in a microgravity environment.

Structural dynamics of surfaces by ultrafast electron crystallography: experimental and multiple scattering theory.

PubMed

Schäfer, Sascha; Liang, Wenxi; Zewail, Ahmed H

2011-12-07

Recent studies in ultrafast electron crystallography (UEC) using a reflection diffraction geometry have enabled the investigation of a wide range of phenomena on the femtosecond and picosecond time scales. In all these studies, the analysis of the diffraction patterns and their temporal change after excitation was performed within the kinematical scattering theory. In this contribution, we address the question, to what extent dynamical scattering effects have to be included in order to obtain quantitative information about structural dynamics. We discuss different scattering regimes and provide diffraction maps that describe all essential features of scatterings and observables. The effects are quantified by dynamical scattering simulations and examined by direct comparison to the results of ultrafast electron diffraction experiments on an in situ prepared Ni(100) surface, for which structural dynamics can be well described by a two-temperature model. We also report calculations for graphite surfaces. The theoretical framework provided here allows for further UEC studies of surfaces especially at larger penetration depths and for those of heavy-atom materials. © 2011 American Institute of Physics

Synthesis of cerium oxide (CeO 2) by co-precipitation for application as a reference material for X-ray powder diffraction peak widths

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

de Lima Batista, Anderson Márcio; Miranda, Marcus Aurélio Ribeiro; Martins, Fátima Itana Chaves Custódio

Several methods can be used to obtain, from powder diffraction patterns, crystallite size and lattice strain of polycrystalline samples. Some examples are the Scherrer equation, Williamson–Hall plots, Warren/Averbach Fourier decomposition, Whole Powder Pattern Modeling, and Debye function analysis. To apply some of these methods, it is necessary to remove the contribution of the instrument to the widths of the diffraction peaks. Nowadays, one of the main samples used for this purpose is the LaB6 SRM660b commercialized by the National Institute of Standard Technology; the width of the diffraction peak of this sample is caused only by the instrumental apparatus. However,more » this sample can be expensive for researchers in developing countries. In this work, the authors present a simple route to obtain micron-sized polycrystalline CeO 2that have a full width at half maximum comparable with the SRM660b and therefore it can be used to remove instrumental broadening.« less

Experimental Modeling of the Impulse Diffraction System with a "White" SR Beam

NASA Astrophysics Data System (ADS)

Fedotov, M. G.; Aleshaev, A. N.

Some matrix detectors (CCD and CIS) have direct X-ray sensitivity and can operate as dispersionless spectrometers with a very large number of elements (106 and more). In the case of the impulse diffraction such detector can simultaneously record a significant number of independent events. In the reading the position and energy of the absorbed X-ray photon may be restored for each event. The mathematical processing of the received data with respect to the Bragg condition can theoretically lead to the coordinates of the events of one fixed energy and to form an analogue of powder diffraction patterns. In this case the registration can be performed on the "white" SR beam for a short time (up to 1 ns or less). The possibility of using of the 2000-element linear CCD ILX511 (Sony) as X-ray dispersionless spectrometer allowed to conduct simulation experiments to obtain diffraction patterns of graphite, boron nitride, boric acid and TNT-hexogen solid detonation products. SR beam from VEPP-3 storage ring was modulated by a mechanical chopper and statistics were provided by a multiple recording with on-line processing.

Calculations of single crystal elastic constants for yttria partially stabilised zirconia from powder diffraction data

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

Lunt, A. J. G., E-mail: alexander.lunt@eng.ox.ac.uk; Xie, M. Y.; Baimpas, N.

2014-08-07

Yttria Stabilised Zirconia (YSZ) is a tough, phase-transforming ceramic that finds use in a wide range of commercial applications from dental prostheses to thermal barrier coatings. Micromechanical modelling of phase transformation can deliver reliable predictions in terms of the influence of temperature and stress. However, models must rely on the accurate knowledge of single crystal elastic stiffness constants. Some techniques for elastic stiffness determination are well-established. The most popular of these involve exploiting frequency shifts and phase velocities of acoustic waves. However, the application of these techniques to YSZ can be problematic due to the micro-twinning observed in larger crystals.more » Here, we propose an alternative approach based on selective elastic strain sampling (e.g., by diffraction) of grain ensembles sharing certain orientation, and the prediction of the same quantities by polycrystalline modelling, for example, the Reuss or Voigt average. The inverse problem arises consisting of adjusting the single crystal stiffness matrix to match the polycrystal predictions to observations. In the present model-matching study, we sought to determine the single crystal stiffness matrix of tetragonal YSZ using the results of time-of-flight neutron diffraction obtained from an in situ compression experiment and Finite Element modelling of the deformation of polycrystalline tetragonal YSZ. The best match between the model predictions and observations was obtained for the optimized stiffness values of C11 = 451, C33 = 302, C44 = 39, C66 = 82, C12 = 240, and C13 = 50 (units: GPa). Considering the significant amount of scatter in the published literature data, our result appears reasonably consistent.« less

The structure of denisovite, a fibrous nanocrystalline polytypic disordered ‘very complex’ silicate, studied by a synergistic multi-disciplinary approach employing methods of electron crystallography and X-ray powder diffraction

PubMed Central

Schowalter, Marco; Schmidt, Martin U.; Czank, Michael; Depmeier, Wulf; Rosenauer, Andreas

2017-01-01

Denisovite is a rare mineral occurring as aggregates of fibres typically 200–500 nm diameter. It was confirmed as a new mineral in 1984, but important facts about its chemical formula, lattice parameters, symmetry and structure have remained incompletely known since then. Recently obtained results from studies using microprobe analysis, X-ray powder diffraction (XRPD), electron crystallography, modelling and Rietveld refinement will be reported. The electron crystallography methods include transmission electron microscopy (TEM), selected-area electron diffraction (SAED), high-angle annular dark-field imaging (HAADF), high-resolution transmission electron microscopy (HRTEM), precession electron diffraction (PED) and electron diffraction tomography (EDT). A structural model of denisovite was developed from HAADF images and later completed on the basis of quasi-kinematic EDT data by ab initio structure solution using direct methods and least-squares refinement. The model was confirmed by Rietveld refinement. The lattice parameters are a = 31.024 (1), b = 19.554 (1) and c = 7.1441 (5) Å, β = 95.99 (3)°, V = 4310.1 (5) Å3 and space group P12/a1. The structure consists of three topologically distinct dreier silicate chains, viz. two xonotlite-like dreier double chains, [Si6O17]10−, and a tubular loop-branched dreier triple chain, [Si12O30]12−. The silicate chains occur between three walls of edge-sharing (Ca,Na) octahedra. The chains of silicate tetrahedra and the octahedra walls extend parallel to the z axis and form a layer parallel to (100). Water molecules and K+ cations are located at the centre of the tubular silicate chain. The latter also occupy positions close to the centres of eight-membered rings in the silicate chains. The silicate chains are geometrically constrained by neighbouring octahedra walls and present an ambiguity with respect to their z position along these walls, with displacements between neighbouring layers being either Δz = c/4 or −c/4. Such behaviour is typical for polytypic sequences and leads to disorder along [100]. In fact, the diffraction pattern does not show any sharp reflections with l odd, but continuous diffuse streaks parallel to a* instead. Only reflections with l even are sharp. The diffuse scattering is caused by (100) nano­lamellae separated by stacking faults and twin boundaries. The structure can be described according to the order–disorder (OD) theory as a stacking of layers parallel to (100). PMID:28512570

Spatio-temporal modeling and optimization of a deformable-grating compressor for short high-energy laser pulses

DOE PAGES

Qiao, Jie; Papa, J.; Liu, X.

2015-09-24

Monolithic large-scale diffraction gratings are desired to improve the performance of high-energy laser systems and scale them to higher energy, but the surface deformation of these diffraction gratings induce spatio-temporal coupling that is detrimental to the focusability and compressibility of the output pulse. A new deformable-grating-based pulse compressor architecture with optimized actuator positions has been designed to correct the spatial and temporal aberrations induced by grating wavefront errors. An integrated optical model has been built to analyze the effect of grating wavefront errors on the spatio-temporal performance of a compressor based on four deformable gratings. Moreover, a 1.5-meter deformable gratingmore » has been optimized using an integrated finite-element-analysis and genetic-optimization model, leading to spatio-temporal performance similar to the baseline design with ideal gratings.« less

Energy dependence of the spatial distribution of inelastically scattered electrons in backscatter electron diffraction

NASA Astrophysics Data System (ADS)

Ram, Farangis; De Graef, Marc

2018-04-01

In an electron backscatter diffraction pattern (EBSP), the angular distribution of backscattered electrons (BSEs) depends on their energy. Monte Carlo modeling of their depth and energy distributions suggests that the highest energy BSEs are more likely to hit the bottom of the detector than the top. In this paper, we examine experimental EBSPs to validate the modeled angular BSE distribution. To that end, the Kikuchi bandlet method is employed to measure the width of Kikuchi bands in both modeled and measured EBSPs. The results show that in an EBSP obtained with a 15 keV primary probe, the width of a Kikuchi band varies by about 0 .4∘ from the bottom of the EBSD detector to its top. The same is true for a simulated pattern that is composed of BSEs with 5 keV to 15 keV energies, which validates the Monte Carlo simulations.

Si Nanoribbons on Ag(110) Studied by Grazing-Incidence X-Ray Diffraction, Scanning Tunneling Microscopy, and Density-Functional Theory: Evidence of a Pentamer Chain Structure.

PubMed

Prévot, Geoffroy; Hogan, Conor; Leoni, Thomas; Bernard, Romain; Moyen, Eric; Masson, Laurence

2016-12-30

We report a combined grazing incidence x-ray diffraction (GIXD), scanning tunneling microscopy (STM), and density-functional theory (DFT) study which clearly elucidates the atomic structure of the Si nanoribbons grown on the missing-row reconstructed Ag(110) surface. Our study allows us to discriminate between the theoretical models published in the literature, including the most stable atomic configurations and those based on a missing-row reconstructed Ag(110) surface. GIXD measurements unambiguously validate the pentamer model grown on the reconstructed surface, obtained from DFT. This pentamer atomistic model accurately matches the high-resolution STM images of the Si nanoribbons adsorbed on Ag(110). Our study closes the long-debated atomic structure of the Si nanoribbons grown on Ag(110) and definitively excludes a honeycomb structure similar to that of freestanding silicene.

Copper Refinement from Anode to Cathode and then to Wire Rod: Effects of Impurities on Recrystallization Kinetics and Wire Ductility.

PubMed

Helbert, Anne-Laure; Moya, Alice; Jil, Tomas; Andrieux, Michel; Ignat, Michel; Brisset, François; Baudin, Thierry

2015-10-01

In this paper, the traceability of copper from the anode to the cathode and then the wire rod has been studied in terms of impurity content, microstructure, texture, recrystallization kinetics, and ductility. These characterizations were obtained based on secondary ion mass spectrometry, differential scanning calorimetry (DSC), X-ray diffraction, HV hardness, and electron backscattered diffraction. It is shown that the recrystallization was delayed by the total amount of impurities. From tensile tests performed on cold drawn and subsequently annealed wires for a given time, a simplified model has been developed to link tensile elongation to the chemical composition. This model allowed quantification of the contribution of some additional elements, present in small quantity, on the recrystallization kinetics. The proposed model adjusted for the cold-drawn wires was also validated on both the cathode and wire rod used for the study of traceability.

Nondestructive X-ray diffraction measurement of warpage in silicon dies embedded in integrated circuit packages.

PubMed

Tanner, B K; Danilewsky, A N; Vijayaraghavan, R K; Cowley, A; McNally, P J

2017-04-01

Transmission X-ray diffraction imaging in both monochromatic and white beam section mode has been used to measure quantitatively the displacement and warpage stress in encapsulated silicon devices. The displacement dependence with position on the die was found to agree well with that predicted from a simple model of warpage stress. For uQFN microcontrollers, glued only at the corners, the measured misorientation contours are consistent with those predicted using finite element analysis. The absolute displacement, measured along a line through the die centre, was comparable to that reported independently by high-resolution X-ray diffraction and optical interferometry of similar samples. It is demonstrated that the precision is greater than the spread of values found in randomly selected batches of commercial devices, making the techniques viable for industrial inspection purposes.

Two-dimensional simulation of holographic data storage medium for multiplexed recording.

PubMed

Toishi, Mitsuru; Takeda, Takahiro; Tanaka, Kenji; Tanaka, Tomiji; Fukumoto, Atsushi; Watanabe, Kenjiro

2008-02-18

In this paper, we propose a new analysis model for photopolymer recording processes that calculate the two-dimensional refractive index distribution of multiplexed holograms. For the simulation of the photopolymer medium, time evolution of monomer diffusion and polymerization need to be calculated simultaneously. The distribution of the refractive index inside the medium is induced by these processes. By evaluating the refractive index pattern on each layer, the diffraction beams from the multiplexed hologram can be read out by beam propagation method (BPM). This is the first paper to determine the diffraction beam from a multiplexed hologram in a simulated photopolymer medium process. We analyze the time response of the multiplexed hologram recording processes in the photopolymer, and estimate the degradation of diffraction efficiency with multiplexed recording. This work can greatly contribute to understanding the process of hologram recording.

Influence of ceramide on the internal structure and hydration of the phospholipid bilayer studied by neutron and X-ray scattering

NASA Astrophysics Data System (ADS)

Kiselev, M. A.; Zemlyanaya, E. V.; Ryabova, N. Y.; Hauss, T.; Almasy, L.; Funari, S. S.; Zbytovska, J.; Lombardo, D.

2014-07-01

Small angle neutron scattering (SANS), neutron diffraction and X-ray powder diffraction were used to investigate influence of N-stearoyl phytosphingosine (CER[NP]) and α-hydroxy- N-stearoyl phytosphingosine (CER[AP]) on the internal structure and hydration of DMPC membrane in fully and partly hydrated states at T = 30 °C. Application of Fourier analysis for diffraction data and model calculations for the SANS data evidence that addition of both CER[NP] and CER[AP] in small concentrations promotes significant changes in the organization of DMPC bilayers, such as the increase of the hydrophobic core region. SANS data evidence a decrease in the average radius and polydispersity of the vesicles that can be ascribed to hydrogen bonds interactions that favor tight lipid packing with a compact, more rigid character.

Modeling and simulation of blazed grating based on MEMS scanning micro-mirror for NIR micro-spectrometer

NASA Astrophysics Data System (ADS)

Zhou, Ying; Wen, Zhiyu; Yang, Tingyan; Lei, Hongjie

2015-11-01

Near infrared micro-spectrometer (NIRMS) as a vital detection equipment for various elements has been investigated over the last few years. Traditional MEMS NIRMS employs CCD array detectors for NIR spectrum collection and this leads to higher fabrication cost. In this paper, to ensure the higher diffraction efficiency as well as lower fabrication cost, a novel blazed grating based on MEMS scanning micro-mirror (SMM) is proposed. By our design method, the NIRMS needs only one single InGaAs detector photo diode to collect NIR spectrum and ensure the high diffraction efficiency. Our results show that the diffraction efficiency of the blazed grating is almost 50% and the peak value reaches to 90% in the range of 900-2,100 nm while the optical scanning angle is 14.2°.

Measuring h /mCs and the Fine Structure Constant with Bragg Diffraction and Bloch Oscillations

NASA Astrophysics Data System (ADS)

Parker, Richard

2016-05-01

We have demonstrated a new scheme for atom interferometry based on large-momentum-transfer Bragg beam splitters and Bloch oscillations. In this new scheme, we have achieved a resolution of δα / α =0.25ppb in the fine structure constant measurement, which gives up to 4.4 million radians of phase difference between freely evolving matter waves. We suppress many systematic effects, e.g., Zeeman shifts and effects from Earth's gravity and vibrations, use Bloch oscillations to increase the signal and reduce the diffraction phase, simulate multi-atom Bragg diffraction to understand sub-ppb systematic effects, and implement spatial filtering to further suppress systematic effects. We present our recent progress toward a measurement of the fine structure constant, which will provide a stringent test of the standard model of particle physics.

Blazed Gratings Recorded in Absorbent Photopolymers

PubMed Central

Fernández, Roberto; Gallego, Sergi; Márquez, Andrés; Navarro-Fuster, Víctor; Beléndez, Augusto

2016-01-01

Phase diffractive optical elements, which have many interesting applications, are usually fabricated using a photoresist. In this paper, they were made using a hybrid optic-digital system and a photopolymer as recording medium. We analyzed the characteristics of the input and recording light and then simulated the generation of blazed gratings with different spatial periods in different types of photopolymers using a diffusion model. Finally, we analyzed the output and diffraction efficiencies of the 0 and 1st order so as to compare the simulated values with those measured experimentally. We evaluated the effects of index matching in a standard PVA/AA photopolymer, and in a variation of Biophotopol, a more biocompatible photopolymer. Diffraction efficiencies near 70%, for a wavelength of 633 nm, were achieved for periods longer than 300 µm in this kind of materials. PMID:28773324

Electromagnetic field strength prediction in an urban environment: A useful tool for the planning of LMSS

NASA Technical Reports Server (NTRS)

Vandooren, G. A. J.; Herben, M. H. A. J.; Brussaard, G.; Sforza, M.; Poiaresbaptista, J. P. V.

1993-01-01

A model for the prediction of the electromagnetic field strength in an urban environment is presented. The ray model, that is based on the Uniform Theory of Diffraction (UTD), includes effects of the non-perfect conductivity of the obstacles and their surface roughness. The urban environment is transformed into a list of standardized obstacles that have various shapes and material properties. The model is capable of accurately predicting the field strength in the urban environment by calculating different types of wave contributions such as reflected, edge and corner diffracted waves, and combinations thereof. Also, antenna weight functions are introduced to simulate the spatial filtering by the mobile antenna. Communication channel parameters such as signal fading, time delay profiles, Doppler shifts and delay-Doppler spectra can be derived from the ray-tracing procedure using post-processing routines. The model has been tested against results from scaled measurements at 50 GHz and proves to be accurate.

Validating a Model for Welding Induced Residual Stress Using High-Energy X-ray Diffraction

DOE PAGES

Mach, J. C.; Budrow, C. J.; Pagan, D. C.; ...

2017-03-15

Integrated computational materials engineering (ICME) provides a pathway to advance performance in structures through the use of physically-based models to better understand how manufacturing processes influence product performance. As one particular challenge, consider that residual stresses induced in fabrication are pervasive and directly impact the life of structures. For ICME to be an effective strategy, it is essential that predictive capability be developed in conjunction with critical experiments. In the present paper, simulation results from a multi-physics model for gas metal arc welding are evaluated through x-ray diffraction using synchrotron radiation. A test component was designed with intent to developmore » significant gradients in residual stress, be representative of real-world engineering application, yet remain tractable for finely spaced strain measurements with positioning equipment available at synchrotron facilities. Finally, the experimental validation lends confidence to model predictions, facilitating the explicit consideration of residual stress distribution in prediction of fatigue life.« less

Enhanced model for determining the number of graphene layers and their distribution from X-ray diffraction data

PubMed Central

Ademi, Abdulakim; Grozdanov, Anita; Paunović, Perica; Dimitrov, Aleksandar T

2015-01-01

Summary A model consisting of an equation that includes graphene thickness distribution is used to calculate theoretical 002 X-ray diffraction (XRD) peak intensities. An analysis was performed upon graphene samples produced by two different electrochemical procedures: electrolysis in aqueous electrolyte and electrolysis in molten salts, both using a nonstationary current regime. Herein, the model is enhanced by a partitioning of the corresponding 2θ interval, resulting in significantly improved accuracy of the results. The model curves obtained exhibit excellent fitting to the XRD intensities curves of the studied graphene samples. The employed equation parameters make it possible to calculate the j-layer graphene region coverage of the graphene samples, and hence the number of graphene layers. The results of the thorough analysis are in agreement with the calculated number of graphene layers from Raman spectra C-peak position values and indicate that the graphene samples studied are few-layered. PMID:26665083

Validating a Model for Welding Induced Residual Stress Using High-Energy X-ray Diffraction

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

Mach, J. C.; Budrow, C. J.; Pagan, D. C.

Integrated computational materials engineering (ICME) provides a pathway to advance performance in structures through the use of physically-based models to better understand how manufacturing processes influence product performance. As one particular challenge, consider that residual stresses induced in fabrication are pervasive and directly impact the life of structures. For ICME to be an effective strategy, it is essential that predictive capability be developed in conjunction with critical experiments. In the present paper, simulation results from a multi-physics model for gas metal arc welding are evaluated through x-ray diffraction using synchrotron radiation. A test component was designed with intent to developmore » significant gradients in residual stress, be representative of real-world engineering application, yet remain tractable for finely spaced strain measurements with positioning equipment available at synchrotron facilities. Finally, the experimental validation lends confidence to model predictions, facilitating the explicit consideration of residual stress distribution in prediction of fatigue life.« less

A new theory for X-ray diffraction

PubMed Central

Fewster, Paul F.

2014-01-01

This article proposes a new theory of X-ray scattering that has particular relevance to powder diffraction. The underlying concept of this theory is that the scattering from a crystal or crystallite is distributed throughout space: this leads to the effect that enhanced scatter can be observed at the ‘Bragg position’ even if the ‘Bragg condition’ is not satisfied. The scatter from a single crystal or crystallite, in any fixed orientation, has the fascinating property of contributing simultaneously to many ‘Bragg positions’. It also explains why diffraction peaks are obtained from samples with very few crystallites, which cannot be explained with the conventional theory. The intensity ratios for an Si powder sample are predicted with greater accuracy and the temperature factors are more realistic. Another consequence is that this new theory predicts a reliability in the intensity measurements which agrees much more closely with experimental observations compared to conventional theory that is based on ‘Bragg-type’ scatter. The role of dynamical effects (extinction etc.) is discussed and how they are suppressed with diffuse scattering. An alternative explanation for the Lorentz factor is presented that is more general and based on the capture volume in diffraction space. This theory, when applied to the scattering from powders, will evaluate the full scattering profile, including peak widths and the ‘background’. The theory should provide an increased understanding of the reliability of powder diffraction measurements, and may also have wider implications for the analysis of powder diffraction data, by increasing the accuracy of intensities predicted from structural models. PMID:24815975

Crystal structure of human tooth enamel studied by neutron diffraction

NASA Astrophysics Data System (ADS)

Ouladdiaf, Bachir; Rodriguez-Carvajal, Juan; Goutaudier, Christelle; Ouladdiaf, Selma; Grosgogeat, Brigitte; Pradelle, Nelly; Colon, Pierre

2015-02-01

Crystal structure of human tooth enamel was investigated using high-resolution neutron powder diffraction. Excellent agreement between observed and refined patterns is obtained, using the hexagonal hydroxyapatite model for the tooth enamel, where a large hydroxyl deficiency ˜70% is found in the 4e site. Rietveld refinements method combined with the difference Fourier maps have revealed, however, that the hydroxyl ions are not only disordered along the c-axis but also within the basal plane. Additional H ions located at the 6h site and forming HPO42- anions were found.

Time-domain model of gyroklystrons with diffraction power input and output

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

Ginzburg, N. S., E-mail: ginzburg@appl.sci-nnov.ru; Rozental, R. M.; Sergeev, A. S.

A time-domain theory of gyroklystrons with diffraction input and output has been developed. The theory is based on the description of the wave excitation and propagation by a parabolic equation. The results of the simulations are in good agreement with the experimental studies of two-cavity gyroklystrons operating at the first and second cyclotron harmonics. Along with the basic characteristics of the amplification regimes, such as the gain and efficiency, the developed method makes it possible to define the conditions of spurious self-excitation and frequency-locking by an external signal.

Fabrication of rippled surfaces for diffraction gratings by plastic deformation of platinum foils and metallic glasses

NASA Astrophysics Data System (ADS)

Korsukov, V. E.; Malygin, G. A.; Korsukova, M. M.; Nyapshaev, I. A.; Obidov, B. A.

2015-12-01

Thin platinum foils and metallic glass ribbons with a fractal surface consisting of different-scale unidirectionally oriented ripples have been fabricated using special thermoplastic processing. The general fractal dimension of the rippled surface and dimensions along and across the ripples have been measured. The optical spectra of a PRK-4 lamp using rippled Pt(111) foils as reflective diffraction gratings have been determined. A model describing the mechanism of the formation of surface unidirectional fractal structures during deformation has been proposed.

Study of the solid-state amorphization of (GaSb){sub 1-x}Ge{sub x} semiconductors by real-time neutron diffraction and electron microscopy

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

Fedotov, V. K., E-mail: fedotov@issp.ac.ru; Ponyatovsky, E. G.

2011-12-15

The spontaneous amorphization of high-pressure quenched phases of the GaSb-Ge system has been studied by neutron diffraction while slowly heating the phases at atmospheric pressure. The sequence of changes in the structural parameters of the initial crystalline phase and the final amorphous phase is established. The behavior of the phases and the correlation in the structural features of the phase transitions and anomalous thermal effects exhibit signs of the inhomogeneous model of solid-state amorphization.

On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study

NASA Astrophysics Data System (ADS)

Gruner, S.; Marczinke, J.; Hennet, L.; Hoyer, W.; Cuello, G. J.

2009-09-01

The atomic structure of the liquid NiSi and NiSi2 alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study.

PubMed

Gruner, S; Marczinke, J; Hennet, L; Hoyer, W; Cuello, G J

2009-09-23

The atomic structure of the liquid NiSi and NiSi(2) alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

International Journal of Quantum Chemistry. Quantum Chemistry Symposium Number 27: Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods Held in St. Augustine, Florida on 13-20 March 1993

DTIC Science & Technology

1993-03-20

photochromic glasses, x - ray absorbing television glasses, extrudablc oriented ceramics, and the ultra-pure materials for optical fibers. While...quartz through the analysis of x - ray diffraction experiments. The repeating nature of the quartz crystal give, many diffraction peaks which allow the...fused silica, which serves as a backbone for most of the silicate glasses. Doris Evans, an x - ray crystallographer at Corning, built a model of fused

Microgravity

NASA Image and Video Library

2001-06-06

X-rays diffracted from a well-ordered protein crystal create sharp patterns of scattered light on film. A computer can use these patterns to generate a model of a protein molecule. To analyze the selected crystal, an X-ray crystallographer shines X-rays through the crystal. Unlike a single dental X-ray, which produces a shadow image of a tooth, these X-rays have to be taken many times from different angles to produce a pattern from the scattered light, a map of the intensity of the X-rays after they diffract through the crystal. The X-rays bounce off the electron clouds that form the outer structure of each atom. A flawed crystal will yield a blurry pattern; a well-ordered protein crystal yields a series of sharp diffraction patterns. From these patterns, researchers build an electron density map. With powerful computers and a lot of calculations, scientists can use the electron density patterns to determine the structure of the protein and make a computer-generated model of the structure. The models let researchers improve their understanding of how the protein functions. They also allow scientists to look for receptor sites and active areas that control a protein's function and role in the progress of diseases. From there, pharmaceutical researchers can design molecules that fit the active site, much like a key and lock, so that the protein is locked without affecting the rest of the body. This is called structure-based drug design.

Reverberant acoustic energy in auditoria that comprise systems of coupled rooms

NASA Astrophysics Data System (ADS)

Summers, Jason E.

2003-11-01

A frequency-dependent model for reverberant energy in coupled rooms is developed and compared with measurements for a 1:10 scale model and for Bass Hall, Ft. Worth, TX. At high frequencies, prior statistical-acoustics models are improved by geometrical-acoustics corrections for decay within sub-rooms and for energy transfer between sub-rooms. Comparisons of computational geometrical acoustics predictions based on beam-axis tracing with scale model measurements indicate errors resulting from tail-correction assuming constant quadratic growth of reflection density. Using ray tracing in the late part corrects this error. For mid-frequencies, the models are modified to account for wave effects at coupling apertures by including power transmission coefficients. Similarly, statical-acoustics models are improved through more accurate estimates of power transmission measurements. Scale model measurements are in accord with the predicted behavior. The edge-diffraction model is adapted to study transmission through apertures. Multiple-order scattering is theoretically and experimentally shown inaccurate due to neglect of slope diffraction. At low frequencies, perturbation models qualitatively explain scale model measurements. Measurements confirm relation of coupling strength to unperturbed pressure distribution on coupling surfaces. Measurements in Bass Hall exhibit effects of the coupled stage house. High frequency predictions of statistical acoustics and geometrical acoustics models and predictions of coupling apertures all agree with measurements.

Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling.

PubMed

Filip, Xenia; Borodi, Gheorghe; Filip, Claudiu

2011-10-28

A solid state structural investigation of ethoxzolamide is performed on microcrystalline powder by using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct space methods with information from (13)C((15)N) solid-state Nuclear Magnetic Resonance (SS-NMR) and molecular modeling. Quantum chemical computations of the crystal were employed for geometry optimization and chemical shift calculations based on the Gauge Including Projector Augmented-Wave (GIPAW) method, whereas a systematic search in the conformational space was performed on the isolated molecule using a molecular mechanics (MM) approach. The applied methodology proved useful for: (i) removing ambiguities in the XRPD crystal structure determination process and further refining the derived structure solutions, and (ii) getting important insights into the relationship between the complex network of non-covalent interactions and the induced supra-molecular architectures/crystal packing patterns. It was found that ethoxzolamide provides an ideal case study for testing the accuracy with which this methodology allows to distinguish between various structural features emerging from the analysis of the powder diffraction data. This journal is © the Owner Societies 2011

Use of scatterometry for resist process control

NASA Astrophysics Data System (ADS)

Bishop, Kenneth P.; Milner, Lisa-Michelle; Naqvi, S. Sohail H.; McNeil, John R.; Draper, B. L.

1992-06-01

The formation of resist lines having submicron critical dimensions (CDs) is a complex multistep process, requiring precise control of each processing step. Optimization of parameters for each processing step may be accomplished through theoretical modeling techniques and/or the use of send-ahead wafers followed by scanning electron microscope measurements. Once the optimum parameters for any process having been selected, (e.g., time duration and temperature for post-exposure bake process), no in-situ CD measurements are made. In this paper we describe the use of scatterometry to provide this essential metrology capability. It involves focusing a laser beam on a periodic grating and predicting the shape of the grating lines from a measurement of the scattered power in the diffraction orders. The inverse prediction of lineshape from a measurement of the scatter power is based on a vector diffraction analysis used in conjunction with photolithography simulation tools to provide an accurate scatter model for latent image gratings. This diffraction technique has previously been applied to looking at latent image grating formation, as exposure is taking place. We have broadened the scope of the application and consider the problem of determination of optimal focus.

Installation to Production of a Large-Scale General Purpose Graphics Processing Unit (GPGPU) Cluster at the U.S. Army Research Laboratory: Thufir

DTIC Science & Technology

2014-09-01

semiempirical and ray-optical models. For example, the semiempirical COST-Walfisch- Ikegami model (3) estimates the received power predominantly on the...Books: Philadelphia, PA, 1965. 2. Rick, T .; Mathur, R. Fast Edge-Diffraction-Based Radio Wave Propagation Model for Graphics Hardware. Proceedings of

Application of the graphics processor unit to simulate a near field diffraction

NASA Astrophysics Data System (ADS)

Zinchik, Alexander A.; Topalov, Oleg K.; Muzychenko, Yana B.

2017-06-01

For many years, computer modeling program used for lecture demonstrations. Most of the existing commercial software, such as Virtual Lab, LightTrans GmbH company are quite expensive and have a surplus capabilities for educational tasks. The complexity of the diffraction demonstrations in the near zone, due to the large amount of calculations required to obtain the two-dimensional distribution of the amplitude and phase. At this day, there are no demonstrations, allowing to show the resulting distribution of amplitude and phase without much time delay. Even when using Fast Fourier Transform (FFT) algorithms diffraction calculation speed in the near zone for the input complex amplitude distributions with size more than 2000 × 2000 pixels is tens of seconds. Our program selects the appropriate propagation operator from a prescribed set of operators including Spectrum of Plane Waves propagation and Rayleigh-Sommerfeld propagation (using convolution). After implementation, we make a comparison between the calculation time for the near field diffraction: calculations made on GPU and CPU, showing that using GPU for calculations diffraction pattern in near zone does increase the overall speed of algorithm for an image of size 2048×2048 sampling points and more. The modules are implemented as separate dynamic-link libraries and can be used for lecture demonstrations, workshops, selfstudy and students in solving various problems such as the phase retrieval task.

Diffraction effects and inelastic electron transport in angle-resolved microscopic imaging applications.

PubMed

Winkelmann, A; Nolze, G; Vespucci, S; Naresh-Kumar, G; Trager-Cowan, C; Vilalta-Clemente, A; Wilkinson, A J; Vos, M

2017-09-01

We analyse the signal formation process for scanning electron microscopic imaging applications on crystalline specimens. In accordance with previous investigations, we find nontrivial effects of incident beam diffraction on the backscattered electron distribution in energy and momentum. Specifically, incident beam diffraction causes angular changes of the backscattered electron distribution which we identify as the dominant mechanism underlying pseudocolour orientation imaging using multiple, angle-resolving detectors. Consequently, diffraction effects of the incident beam and their impact on the subsequent coherent and incoherent electron transport need to be taken into account for an in-depth theoretical modelling of the energy- and momentum distribution of electrons backscattered from crystalline sample regions. Our findings have implications for the level of theoretical detail that can be necessary for the interpretation of complex imaging modalities such as electron channelling contrast imaging (ECCI) of defects in crystals. If the solid angle of detection is limited to specific regions of the backscattered electron momentum distribution, the image contrast that is observed in ECCI and similar applications can be strongly affected by incident beam diffraction and topographic effects from the sample surface. As an application, we demonstrate characteristic changes in the resulting images if different properties of the backscattered electron distribution are used for the analysis of a GaN thin film sample containing dislocations. © 2017 The Authors. Journal of Microscopy published by JohnWiley & Sons Ltd on behalf of Royal Microscopical Society.

Structure of a two-dimensional crystal in a Langmuir monolayer: grazing incidence X-ray diffraction and macroscopic properties

NASA Astrophysics Data System (ADS)

Flament, C.; Gallet, F.; Graner, F.; Goldmann, M.; Peterson, I.; Renault, A.

1994-06-01

Grazing incidence X-ray diffraction is performed on a Langmuir monolayer made of pure fluorescent NBD-stearic acid, spread at the free surface of water. It shows several intense narrow peaks in the solid phase, at the same wavevectors as the brightest peaks observed earlier by electron diffraction, for a monolayer transferred onto an amorphous polymer substrate. Thus the solid phase has the same crystalline structure on water and on solid substrate. The relative peak intensities are comparable in both experiments, and in the proposed model for the molecular structure. This model also accounts for the very large anisotropy of the crystalline phase and its optical properties. This phase could be ferroelectric, as previously assumed in order to explain the elongated shape of the crystals. Une monocouche de Langmuir, composée d'acide NBD-stéarique fluorescent pur, déposée à la surface libre de l'eau, est analysée par diffraction de rayons X sous incidence rasante. On détecte plusieurs pics étroits et intenses dans la phase solide, aux mêmes vecteurs d'onde que les pics les plus brillants précédemment observés par diffraction électronique, pour une monocouche transférée sur un substrat de polymère amorphe. La phase solide a donc la même structure cristalline sur l'eau et sur substrat solide. Les intensités relatives des pics sont comparables dans les deux expériences, ainsi que dans le modèle proposé pour la structure moléculaire. Ce modèle rend également compte de l'anisotropie très importante de la phase cristalline et de ses propriétés optiques. Il pourrait s'agir d'une phase ferroélectrique, comme cela avait été précédemment supposé pour expliquer la forme allongée des cristaux.

Modeling the depth-sectioning effect in reflection-mode dynamic speckle-field interferometric microscopy

PubMed Central

Zhou, Renjie; Jin, Di; Hosseini, Poorya; Singh, Vijay Raj; Kim, Yang-hyo; Kuang, Cuifang; Dasari, Ramachandra R.; Yaqoob, Zahid; So, Peter T. C.

2017-01-01

Unlike most optical coherence microscopy (OCM) systems, dynamic speckle-field interferometric microscopy (DSIM) achieves depth sectioning through the spatial-coherence gating effect. Under high numerical aperture (NA) speckle-field illumination, our previous experiments have demonstrated less than 1 μm depth resolution in reflection-mode DSIM, while doubling the diffraction limited resolution as under structured illumination. However, there has not been a physical model to rigorously describe the speckle imaging process, in particular explaining the sectioning effect under high illumination and imaging NA settings in DSIM. In this paper, we develop such a model based on the diffraction tomography theory and the speckle statistics. Using this model, we calculate the system response function, which is used to further obtain the depth resolution limit in reflection-mode DSIM. Theoretically calculated depth resolution limit is in an excellent agreement with experiment results. We envision that our physical model will not only help in understanding the imaging process in DSIM, but also enable better designing such systems for depth-resolved measurements in biological cells and tissues. PMID:28085800

Random fluctuations of optical signal path delay in the atmosphere

NASA Astrophysics Data System (ADS)

Kral, L.; Prochazka, I.; Hamal, K.

2006-09-01

Atmospheric turbulence induces random delay fluctuations to any optical signal transmitted through the air. These fluctuations can influence for example the measurement precision of laser rangefinders. We have found an appropriate theoretical model based on geometrical optics that allows us to predict the amplitude of the random delay fluctuations for different observing conditions. We have successfully proved the applicability of this model by a series of experiments, directly determining the amplitude of the turbulence-induced pulse delay fluctuations by analysis of a high precision laser ranging data. Moreover, we have also shown that a standard theoretical approach based on diffractive propagation of light through inhomogeneous media and implemented using the GLAD software is not suitable for modeling of the optical signal delay fluctuations caused by the atmosphere. These models based on diffractive propagation predict the turbulence-induced optical path length fluctuations of the order of micrometers, whereas the fluctuations predicted by the geometrical optics model (in agreement with our experimental data) are generally larger by two orders of magnitude, i.e. in the submillimeter range. The reason of this discrepancy is a subject to discussion.

Monte Carlo analysis of neutron diffuse scattering data

NASA Astrophysics Data System (ADS)

Goossens, D. J.; Heerdegen, A. P.; Welberry, T. R.; Gutmann, M. J.

2006-11-01

This paper presents a discussion of a technique developed for the analysis of neutron diffuse scattering data. The technique involves processing the data into reciprocal space sections and modelling the diffuse scattering in these sections. A Monte Carlo modelling approach is used in which the crystal energy is a function of interatomic distances between molecules and torsional rotations within molecules. The parameters of the model are the spring constants governing the interactions, as they determine the correlations which evolve when the model crystal structure is relaxed at finite temperature. When the model crystal has reached equilibrium its diffraction pattern is calculated and a χ2 goodness-of-fit test between observed and calculated data slices is performed. This allows a least-squares refinement of the fit parameters and so automated refinement can proceed. The first application of this methodology to neutron, rather than X-ray, data is outlined. The sample studied was deuterated benzil, d-benzil, C14D10O2, for which data was collected using time-of-flight Laue diffraction on SXD at ISIS.

Modeling and prediction of ionospheric scintillation

NASA Technical Reports Server (NTRS)

Fremouw, E. J.

1974-01-01

Scintillation modeling performed thus far is based on the theory of diffraction by a weakly modulating phase screen developed by Briggs and Parkin (1963). Shortcomings of the existing empirical model for the scintillation index are discussed together with questions of channel modeling, giving attention to the needs of the communication engineers. It is pointed out that much improved scintillation index models may be available in a matter of a year or so.

Fabrication of Extremely Short Length Fiber Bragg Gratings for Sensor Applications

NASA Technical Reports Server (NTRS)

Wu, Meng-Chou; Rogowski, Robert S.; Tedjojuwono, Ken K.

2002-01-01

A new technique and a physical model for writing extremely short length Bragg gratings in optical fibers have been developed. The model describes the effects of diffraction on the spatial spectra and therefore, the wavelength spectra of the Bragg gratings. Using an interferometric technique and a variable aperture, short gratings of various lengths and center wavelengths were written in optical fibers. By selecting the related parameters, the Bragg gratings with typical length of several hundred microns and bandwidth of several nanometers can be obtained. These short gratings can be apodized with selected diffraction patterns and hence their broadband spectra have a well-defined bell shape. They are suitable for use as miniaturized distributed strain sensors, which have broad applications to aerospace research and industry as well.

Structure of N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, 13C solid-state NMR and molecular modelling.

PubMed

Hangan, Adriana; Borodi, Gheorghe; Filip, Xenia; Tripon, Carmen; Morari, Cristian; Oprean, Luminita; Filip, Claudiu

2010-12-01

The crystal structure solution of the title compound is determined from microcrystalline powder using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct-space methods with information from (13)C solid-state NMR (SSNMR), and molecular modelling using the GIPAW (gauge including projector augmented-wave) method. The space group is Pbca with one molecule in the asymmetric unit. The proposed methodology proves very useful for unambiguously characterizing the supramolecular arrangement adopted by the N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide molecules in the crystal, which consists of extended double strands held together by C-H···π non-covalent interactions.

An Improved X-ray Diffraction Method For Cellulose Crystallinity Measurement

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

Ju, Xiaohui; Bowden, Mark E.; Brown, Elvie E.

2015-06-01

We show in this work a modified X-ray diffraction method to determine cellulose crystallinity index (CrI). Nanocrystalline cellulose (NCC) dervided from bleached wood pulp was used as a model substrate. Rietveld refinement was applied with consideration of March-Dollase preferred orientation at the (001) plane. In contrast to most previous methods, three distinct amorphous peaks identified from new model samples which are used to calculate CrI. A 2 theta range from 10° to 75° was found to be more suitable to determine CrI and crystallite structural parameters such as d-spacing and crystallite size. This method enables a more reliable measurement ofmore » CrI of cellulose and may be applicable to other types of cellulose polymorphs.« less

Microwave Diffraction Techniques from Macroscopic Crystal Models

ERIC Educational Resources Information Center

Murray, William Henry

1974-01-01

Discusses the construction of a diffractometer table and four microwave models which are built of styrofoam balls with implanted metallic reflecting spheres and designed to simulate the structures of carbon (graphite structure), sodium chloride, tin oxide, and palladium oxide. Included are samples of Bragg patterns and computer-analysis results.…

Light Reflection from Packed Layers of Transparent Spheres: Is Hapke's Photometric Model Accurate Enough to Make Predictions?

NASA Astrophysics Data System (ADS)

Zhang, H.; Voss, K. J.

2011-03-01

We demonstrate that the diffraction removal procedure outlined by Hapke et al. [Icarus, 199, 210 (2009)] contains an error. By following their intended scheme we found that the Hapke model is not anisotropic enough to describe the reflectance patterns.

Evaluation of Two Numerical Wave Models with Inlet Physical Model

DTIC Science & Technology

2005-07-01

GHOST in inlets and near structures compared slightly better with measurements. DOI: 10.1061/~ASCE!0733-950X~2005!131:4~149! CE Database subject headings...full directional spectrum. GHOST represents wave diffraction by implementing a formulation of the Eikonal equation ~Rivero et al. 1997a, b!, whereas

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

An in situ X ray diffraction study of the kinetics of the Ni2SiO4 olivine-spinel transformation

NASA Technical Reports Server (NTRS)

Rubie, D. C.; Tsuchida, Y.; Yagi, T.; Utsumi, W.; Kikegawa, T.

1990-01-01

The kinetics of the olivine-spinel transformation in Ni2SiO4 were investigated in an in situ X-ray diffraction experiments in which synchrotron radiation was used as an X-ray source. The starting material was Ni2SO4 olivine which was hot-pressed in situ at 980 C and 2.5 GPa; during the transformation, X-ray diffraction patterns were collected at intervals of 30 or 120 sec. The kinetic data were analyzed using Cahn's (1956) model. The activation energy for growth at 3.6-3.7 GPa was estimated as 438 + or - 199 kJ/mol. It is shown that, in order to make significant extrapolations of the kinetic data to a geological scale, the dependence of the rates of both nucleation and growth on temperature and pressure must be evaluated separately.

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

Neutron and electron diffraction studies of La(Zn1/2Ti1/2)O3 perovskite.

PubMed

Ubic, Rick; Hu, Yi; Abrahams, Isaac

2006-08-01

The crystallography and microwave dielectric properties of La(Zn(1/2)Ti(1/2))O(3) (LZT) ceramics prepared via the mixed-oxide route were investigated in this study. While samples were largely single phase, small amounts of ZnO impurity were detected in sintered pellets. Observed reflections in electron and neutron diffraction patterns indicate that the symmetry of LZT is P2(1)/n. The B site is ordered on {110} or pseudocubic {111}, but the presence of the pseudocubic 1/2(111) reflection is in itself insufficient to indicate the existence of such order. Rietveld refinements of the neutron diffraction data yield an excellent fit for such a model. The structure is highly twinned, with variants related through common {211} composition planes and 90 degrees rotations about <011>. The microwave dielectric properties measured were epsilon(r) = 34, Qf = 36,090 and tau(f) = -70 MK(-1).

Crystallization of PTP Domains.

PubMed

Levy, Colin; Adams, James; Tabernero, Lydia

2016-01-01

Protein crystallography is the most powerful method to obtain atomic resolution information on the three-dimensional structure of proteins. An essential step towards determining the crystallographic structure of a protein is to produce good quality crystals from a concentrated sample of purified protein. These crystals are then used to obtain X-ray diffraction data necessary to determine the 3D structure by direct phasing or molecular replacement if the model of a homologous protein is available. Here, we describe the main approaches and techniques to obtain suitable crystals for X-ray diffraction. We include tools and guidance on how to evaluate and design the protein construct, how to prepare Se-methionine derivatized protein, how to assess the stability and quality of the sample, and how to crystallize and prepare crystals for diffraction experiments. While general strategies for protein crystallization are summarized, specific examples of the application of these strategies to the crystallization of PTP domains are discussed.

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.

Exploring the feasibility of focusing CW light through a scattering medium into closely spaced twin peaks via numerical solutions of Maxwell’s equations

NASA Astrophysics Data System (ADS)

Tseng, Snow H.; Chang, Shih-Hui

2018-04-01

Here we present a numerical simulation to analyze the effect of scattering on focusing light into closely-spaced twin peaks. The pseudospectral time-domain (PSTD) is implemented to model continuous-wave (CW) light propagation through a scattering medium. Simulations show that CW light can propagate through a scattering medium and focus into closely-spaced twin peaks. CW light of various wavelengths focusing into twin peaks with sub-diffraction spacing is simulated. In advance, light propagation through scattering media of various number densities is simulated to decipher the dependence of CW light focusing phenomenon on the scattering medium. The reported simulations demonstrate the feasibility of focusing CW light into twin peaks with sub-diffraction dimensions. More importantly, based upon numerical solutions of Maxwell’s equations, research findings show that the sub-diffraction focusing phenomenon can be achieved with scarce or densely-packed scattering media.

Limit characteristics of digital optoelectronic processor

NASA Astrophysics Data System (ADS)

Kolobrodov, V. G.; Tymchik, G. S.; Kolobrodov, M. S.

2018-01-01

In this article, the limiting characteristics of a digital optoelectronic processor are explored. The limits are defined by diffraction effects and a matrix structure of the devices for input and output of optical signals. The purpose of a present research is to optimize the parameters of the processor's components. The developed physical and mathematical model of DOEP allowed to establish the limit characteristics of the processor, restricted by diffraction effects and an array structure of the equipment for input and output of optical signals, as well as to optimize the parameters of the processor's components. The diameter of the entrance pupil of the Fourier lens is determined by the size of SLM and the pixel size of the modulator. To determine the spectral resolution, it is offered to use a concept of an optimum phase when the resolved diffraction maxima coincide with the pixel centers of the radiation detector.

(sup 6)Li and (sup 7)MAS NMR and In Situ X-Ray Diffraction Studies of Lithium Manganate Cathode Materials

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

Lee, Young Joo; Wang, Francis; Grey, Clare P.

{sup 6}Li MAS NMR spectra of lithium manganese oxides with differing manganese oxidation states (LiMn{sub 2}O{sub 4}, Li{sub 4}Mn{sub 5}O{sub 12}, Li{sub 2}Mn{sub 4}O{sub 9}, and Li{sub 2}Mn{sub 2}O{sub 4}) are presented. Improved understanding of the lithium NMR spectra of these model compounds is used to interpret the local structure of the Li{sub x}Mn{sub 2}O{sub 4} cathode materials following electrochemical Li{sup +} deintercalation to various charging levels. In situ x-ray diffraction patterns of the same material during charging are also reported for comparison. Evidence for two-phase behavior for x <0.4 (Li{sub x}Mn{sub 2}O{sub 4}) is seen by both NMR andmore » diffraction.« less

Experiments on the applicability of MAE techniques for predicting sound diffraction by irregular terrains. [Matched Asymptotic Expansion

NASA Technical Reports Server (NTRS)

Berthelot, Yves H.; Pierce, Allan D.; Kearns, James A.

1987-01-01

The sound field diffracted by a single smooth hill of finite impedance is studied both analytically, within the context of the theory of Matched Asymptotic Expansions (MAE), and experimentally, under laboratory scale modeling conditions. Special attention is given to the sound field on the diffracting surface and throughout the transition region between the illuminated and the shadow zones. The MAE theory yields integral equations that are amenable to numerical computations. Experimental results are obtained with a spark source producing a pulse of 42 microsec duration and about 130 Pa at 1 m. The insertion loss of the hill is inferred from measurements of the acoustic signals at two locations in the field, with subsequent Fourier analysis on an IBM PC/AT. In general, experimental results support the predictions of the MAE theory, and provide a basis for the analysis of more complicated geometries.

Strain and lattice orientation distribution in SiN/Ge complementary metal–oxide–semiconductor compatible light emitting microstructures by quick x-ray nano-diffraction microscopy

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

Chahine, G. A.; Schülli, T. U.; Zoellner, M. H.

2015-02-16

This paper presents a study of the spatial distribution of strain and lattice orientation in CMOS-fabricated strained Ge microstripes using high resolution x-ray micro-diffraction. The recently developed model-free characterization tool, based on a quick scanning x-ray diffraction microscopy technique can image strain down to levels of 10{sup −5} (Δa/a) with a spatial resolution of ∼0.5 μm. Strain and lattice tilt are extracted using the strain and orientation calculation software package X-SOCS. The obtained results are compared with the biaxial strain distribution obtained by lattice parameter-sensitive μ-Raman and μ-photoluminescence measurements. The experimental data are interpreted with the help of finite element modelingmore » of the strain relaxation dynamics in the investigated structures.« less

Active learning in optics and photonics: Fraunhofer diffraction

NASA Astrophysics Data System (ADS)

Ghalila, H.; Ben Lakhdar, Z.; Lahmar, S.; Dhouaidi, Z.; Majdi, Y.

2014-07-01

"Active Learning in Optics and Photonics" (ALOP), funded by UNESCO within its Physics Program framework with the support of ICTP (Abdus Salam International Centre for Theoretical Physics) and SPIE (Society of Photo-Optical Instrumentation Engineers), aimed to helps and promotes a friendly and interactive method in teaching optics using simple and inexpensive equipment. Many workshops were organized since 2005 the year when Z. BenLakhdar, whom is part of the creators of ALOP, proposed this project to STO (Société Tunisienne d'Optique). These workshops address several issues in optics, covering geometrical optics, wave optics, optical communication and they are dedicated to both teachers and students. We focus this lecture on Fraunhofer diffraction emphasizing the facility to achieve this mechanism in classroom, using small laser and operating a slit in a sheet of paper. We accompany this demonstration using mobile phone and numerical modeling to assist in the analysis of the diffraction pattern figure.

A comparative study of the use of powder X-ray diffraction, Raman and near infrared spectroscopy for quantification of binary polymorphic mixtures of piracetam.

PubMed

Croker, Denise M; Hennigan, Michelle C; Maher, Anthony; Hu, Yun; Ryder, Alan G; Hodnett, Benjamin K

2012-04-07

Diffraction and spectroscopic methods were evaluated for quantitative analysis of binary powder mixtures of FII(6.403) and FIII(6.525) piracetam. The two polymorphs of piracetam could be distinguished using powder X-ray diffraction (PXRD), Raman and near-infrared (NIR) spectroscopy. The results demonstrated that Raman and NIR spectroscopy are most suitable for quantitative analysis of this polymorphic mixture. When the spectra are treated with the combination of multiplicative scatter correction (MSC) and second derivative data pretreatments, the partial least squared (PLS) regression model gave a root mean square error of calibration (RMSEC) of 0.94 and 0.99%, respectively. FIII(6.525) demonstrated some preferred orientation in PXRD analysis, making PXRD the least preferred method of quantification. Copyright © 2012 Elsevier B.V. All rights reserved.

3D coherent X-ray diffractive imaging of an Individual colloidal crystal grain

NASA Astrophysics Data System (ADS)

Shabalin, A.; Meijer, J.-M.; Sprung, M.; Petukhov, A. V.; Vartanyants, I. A.

Self-assembled colloidal crystals represent an important model system to study nucleation phenomena and solid-solid phase transitions. They are attractive for applications in photonics and sensorics. We present results of a coherent x-ray diffractive imaging experiment performed on a single colloidal crystal grain. The full three-dimensional (3D) reciprocal space map measured by an azimuthal rotational scan contained several orders of Bragg reflections together with the coherent interference signal between them. Applying the iterative phase retrieval approach, the 3D structure of the crystal grain was reconstructed and positions of individual colloidal particles were resolved. We identified an exact stacking sequence of hexagonal close-packed layers including planar and linear defects. Our results open up a breakthrough in applications of coherent x-ray diffraction for visualization of the inner 3D structure of different mesoscopic materials, such as photonic crystals. Present address: University of California - San Diego, USA.

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.

Electromagnetic sensing for the monitoring of structures and infrastructures: a model for the diffraction by penetrable wedges

NASA Astrophysics Data System (ADS)

Riccio, G.; Gennarelli, G.

2012-04-01

As well-known, the observation of structures and infrastructures by radar remote sensing involves the investigation of the high-frequency electromagnetic scattering by canonical shapes, such as cylinders and wedges. For instance, the ruptures caused by natural disasters can be represented in the form of a wedge-shaped fracture [1]. They modify the electromagnetic response of the scene under investigation and the Geometrical Theory of Diffraction (GTD) can be used as efficient tool for describing this occurrence. Diffraction by a wedge is a well-covered topic in the scientific literature, but the available results mainly concern impenetrable structures. The aim of this work is to provide Uniform Asymptotic Physical Optics (UAPO) diffraction coefficients in the case of lossless penetrable wedges illuminated by plane waves having normal incidence with respect to the edge. To this end, the original problem is subdivided into two parts relevant to the internal region of the wedge and the surrounding space. For what concerns the evaluation of the field diffracted in the outer region, equivalent electric and magnetic PO surface currents are used as sources in the radiation integral. They lie on the external faces of the wedge and their expressions change in accordance with the incidence direction. As a matter of fact, they involve the reflection and transmission Fresnel's coefficients when one external face is directly illuminated, and only the reflection Fresnel's coefficients if both the external faces are considered. A useful approximation and a uniform asymptotic evaluation of the resulting radiation integrals allow one to obtain the diffraction coefficients in terms of the Geometrical Optics (GO) response and the standard transition function of the Uniform Theory of Diffraction (UTD) [2]. The evaluation of the field diffracted in the inner region is tackled and solved by using equivalent PO surface currents on the internal faces of the wedge. Once such currents are determined, the diffracted field is evaluated by using a method like that employed for the exterior problem. The UAPO solutions for the diffracted field allow one to compensate the GO field discontinuities in the interior and exterior regions. Furthermore, they are simple to handle and implement in numerical simulators for radar remote sensing. Their accuracy is well assessed by comparisons with Finite-Difference Time-Domain (FDTD) results. [1] A.I. Kozlov, L. Lighart, A.I. Logvin, "Radar reflection from surfaces with ruptures," Proc. of MIKON 2000, vol. 1, pp. 347-350. [2] R.G. Kouyoumjian, P.H. Pathak, "A uniform geometrical theory of diffraction for an edge in a perfectly conducting surface," Proc. of IEEE, vol. 62, pp. 1448-1461, 1974.

Comparison of geometrical shock dynamics and kinematic models for shock-wave propagation

NASA Astrophysics Data System (ADS)

Ridoux, J.; Lardjane, N.; Monasse, L.; Coulouvrat, F.

2018-03-01

Geometrical shock dynamics (GSD) is a simplified model for nonlinear shock-wave propagation, based on the decomposition of the shock front into elementary ray tubes. Assuming small changes in the ray tube area, and neglecting the effect of the post-shock flow, a simple relation linking the local curvature and velocity of the front, known as the A{-}M rule, is obtained. More recently, a new simplified model, referred to as the kinematic model, was proposed. This model is obtained by combining the three-dimensional Euler equations and the Rankine-Hugoniot relations at the front, which leads to an equation for the normal variation of the shock Mach number at the wave front. In the same way as GSD, the kinematic model is closed by neglecting the post-shock flow effects. Although each model's approach is different, we prove their structural equivalence: the kinematic model can be rewritten under the form of GSD with a specific A{-}M relation. Both models are then compared through a wide variety of examples including experimental data or Eulerian simulation results when available. Attention is drawn to the simple cases of compression ramps and diffraction over convex corners. The analysis is completed by the more complex cases of the diffraction over a cylinder, a sphere, a mound, and a trough.

Yes, one can obtain better quality structures from routine X-ray data collection.

PubMed

Sanjuan-Szklarz, W Fabiola; Hoser, Anna A; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof

2016-01-01

Single-crystal X-ray diffraction structural results for benzidine dihydrochloride, hydrated and protonated N,N,N,N-peri(dimethylamino)naphthalene chloride, triptycene, dichlorodimethyltriptycene and decamethylferrocene have been analysed. A critical discussion of the dependence of structural and thermal parameters on resolution for these compounds is presented. Results of refinements against X-ray data, cut off to different resolutions from the high-resolution data files, are compared to structural models derived from neutron diffraction experiments. The Independent Atom Model (IAM) and the Transferable Aspherical Atom Model (TAAM) are tested. The average differences between the X-ray and neutron structural parameters (with the exception of valence angles defined by H atoms) decrease with the increasing 2θmax angle. The scale of differences between X-ray and neutron geometrical parameters can be significantly reduced when data are collected to the higher, than commonly used, 2θmax diffraction angles (for Mo Kα 2θmax > 65°). The final structural and thermal parameters obtained for the studied compounds using TAAM refinement are in better agreement with the neutron values than the IAM results for all resolutions and all compounds. By using TAAM, it is still possible to obtain accurate results even from low-resolution X-ray data. This is particularly important as TAAM is easy to apply and can routinely be used to improve the quality of structural investigations [Dominiak (2015 ▸). LSDB from UBDB. University of Buffalo, USA]. We can recommend that, in order to obtain more adequate (more accurate and precise) structural and displacement parameters during the IAM model refinement, data should be collected up to the larger diffraction angles, at least, for Mo Kα radiation to 2θmax = 65° (sin θmax/λ < 0.75 Å(-1)). The TAAM approach is a very good option to obtain more adequate results even using data collected to the lower 2θmax angles. Also the results of translation-libration-screw (TLS) analysis and vibrational entropy values are more reliable for 2θmax > 65°.

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

Modeling and measurements of XRD spectra of extended solids under high pressure

NASA Astrophysics Data System (ADS)

Batyrev, I. G.; Coleman, S. P.; Stavrou, E.; Zaug, J. M.; Ciezak-Jenkins, J. A.

2017-06-01

We present results of evolutionary simulations based on density functional calculations of various extended solids: N-Si and N-H using variable and fixed concentration methods of USPEX. Predicted from the evolutionary simulations structures were analyzed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction spectra. Stability of the predicted system was estimated from convex-hull plots. X-ray diffraction spectra were calculated using a virtual diffraction algorithm which computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculations of thousands of XRD spectra were used to search for a structure of extended solids at certain pressures with best fits to experimental data according to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Comparison of Raman and IR spectra calculated for best fitted structures with available experimental data shows reasonable agreement for certain vibration modes. Part of this work was performed by LLNL, Contract DE-AC52-07NA27344. We thank the Joint DoD / DOE Munitions Technology Development Program, the HE C-II research program at LLNL and Advanced Light Source, supported by BES DOE, Contract No. DE-AC02-05CH112.

A Wigner-based ray-tracing method for imaging simulations

NASA Astrophysics Data System (ADS)

Mout, B. M.; Wick, M.; Bociort, F.; Urbach, H. P.

2015-09-01

The Wigner Distribution Function (WDF) forms an alternative representation of the optical field. It can be a valuable tool for understanding and classifying optical systems. Furthermore, it possesses properties that make it suitable for optical simulations: both the intensity and the angular spectrum can be easily obtained from the WDF and the WDF remains constant along the paths of paraxial geometrical rays. In this study we use these properties by implementing a numerical Wigner-Based Ray-Tracing method (WBRT) to simulate diffraction effects at apertures in free-space and in imaging systems. Both paraxial and non-paraxial systems are considered and the results are compared with numerical implementations of the Rayleigh-Sommerfeld and Fresnel diffraction integrals to investigate the limits of the applicability of this approach. The results of the different methods are in good agreement when simulating free-space diffraction or calculating point spread functions (PSFs) for aberration-free imaging systems, even at numerical apertures exceeding the paraxial regime. For imaging systems with aberrations, the PSFs of WBRT diverge from the results using diffraction integrals. For larger aberrations WBRT predicts negative intensities, suggesting that this model is unable to deal with aberrations.

Dynamics of biosonar systems in Horseshoe bats

NASA Astrophysics Data System (ADS)

Müller, R.

2015-12-01

Horseshoe bats have an active ultrasonic sonar system that allows the animals to navigate and hunt prey in structure-rich natural environments. The physical components of this biosonar system contain an unusual dynamics that could play a key role in achieving the animals' superior sensory performance. Horseshoe bat biosonar employs elaborate baffle shapes to diffract the outgoing and incoming ultrasonic wave packets; ultrasound is radiated from nostrils that are surrounded by noseleaves and received by large outer ears. Noseleaves and pinnae can be actuated while ultrasonic diffraction takes place. On the emission side, two noseleaf parts, the anterior leaf and the sella, have been shown to be in motion in synchrony with sound emission. On the reception side, the pinnae have been shown to change their shapes by up to 20% of their total length within ˜100 milliseconds. Due to these shape changes, diffraction of the incoming and outgoing waves is turned into a dynamic physical process. The dynamics of the diffraction process results in likewise dynamic device characteristics. If this additional dynamic dimension was found to enhance the encoding of sensory information substantially, horseshoe bat biosonar could be a model for the use of dynamic physical processes in sensing technology.

Estimating Effects of Multipath Propagation on GPS Signals

NASA Technical Reports Server (NTRS)

Byun, Sung; Hajj, George; Young, Lawrence

2005-01-01

Multipath Simulator Taking into Account Reflection and Diffraction (MUSTARD) is a computer program that simulates effects of multipath propagation on received Global Positioning System (GPS) signals. MUSTARD is a very efficient means of estimating multipath-induced position and phase errors as functions of time, given the positions and orientations of GPS satellites, the GPS receiver, and any structures near the receiver as functions of time. MUSTARD traces each signal from a GPS satellite to the receiver, accounting for all possible paths the signal can take, including all paths that include reflection and/or diffraction from surfaces of structures near the receiver and on the satellite. Reflection and diffraction are modeled by use of the geometrical theory of diffraction. The multipath signals are added to the direct signal after accounting for the gain of the receiving antenna. Then, in a simulation of a delay-lock tracking loop in the receiver, the multipath-induced range and phase errors as measured by the receiver are estimated. All of these computations are performed for both right circular polarization and left circular polarization of both the L1 (1.57542-GHz) and L2 (1.2276-GHz) GPS signals.

Measuring the x-ray resolving power of bent potassium acid phthalate diffraction crystals

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

Haugh, M. J., E-mail: haughmj@nv.doe.gov; Jacoby, K. D.; Wu, M.

2014-11-15

This report presents the results from measuring the X-ray resolving power of a curved potassium acid phthalate (KAP(001)) spectrometer crystal using two independent methods. It is part of a continuing effort to measure the fundamental diffraction properties of bent crystals that are used to study various characteristics of high temperature plasmas. Bent crystals like KAP(001) do not usually have the same diffraction properties as corresponding flat crystals. Models that do exist to calculate the effect of bending the crystal on the diffraction properties have simplifying assumptions and their accuracy limits have not been adequately determined. The type of crystals thatmore » we measured is being used in a spectrometer on the Z machine at Sandia National Laboratories in Albuquerque, New Mexico. The first technique for measuring the crystal resolving power measures the X-ray spectral line width of the characteristic lines from several metal anodes. The second method uses a diode X-ray source and a double crystal diffractometer arrangement to measure the reflectivity curve of the KAP(001) crystal. The width of that curve is inversely proportional to the crystal resolving power. The measurement results are analyzed and discussed.« less

Measuring the X-ray Resolving Power of Bent Potassium Acid Phthalate Diffraction Crystals

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

Haugh, M. J.; Wu, M.; Jacoby, K. D.

2014-11-01

This report presents the results from measuring the X-ray resolving power of a curved potassium acid phthalate (KAP(001)) spectrometer crystal using two independent methods. It is part of a continuing effort to measure the fundamental diffraction properties of bent crystals that are used to study various characteristics of high temperature plasmas. Bent crystals like KAP(001) do not usually have the same diffraction properties as corresponding flat crystals. Models that do exist to calculate the effect of bending the crystal on the diffraction properties have simplifying assumptions and their accuracy limits have not been adequately determined. The type of crystals thatmore » we measured is being used in a spectrometer on the Z machine at Sandia National Laboratories (SNL) in Albuquerque, NM. The first technique for measuring the crystal resolving power measures the X-ray spectral line width of the characteristic lines from several metal anodes. The second method uses a diode X-ray source and a dual goniometer arrangement to measure the reflectivity curve of the KAP(001) crystal. The width of that curve is inversely proportional to the crystal resolving power. The measurement results are analyzed and discussed.« less

Energy loss and inelastic diffraction of fast atoms at grazing incidence

NASA Astrophysics Data System (ADS)

Roncin, Philippe; Debiossac, Maxime; Oueslati, Hanene; Raouafi, Fayçal

2018-07-01

The diffraction of fast atoms at grazing incidence on crystal surfaces (GIFAD) was first interpreted only in terms of elastic diffraction from a perfectly periodic rigid surface with atoms fixed at equilibrium positions. Recently, a new approach has been proposed, referred here as the quantum binary collision model (QBCM). The QBCM takes into account both the elastic and inelastic momentum transfers via the Lamb-Dicke probability. It suggests that the shape of the inelastic diffraction profiles are log-normal distributions with a variance proportional to the nuclear energy loss deposited on the surface. For keV Neon atoms impinging on a LiF(0 0 1) surface under an incidence angle θ , the predictions of the QBCM in its analytic version are compared with numerical trajectory simulations. Some of the assumptions such as the planar continuous form, the possibility to neglect the role of lithium atoms and the influence of temperature are investigated. A specific energy loss dependence ΔE ∝θ7 is identified in the quasi-elastic regime merging progressively to the classical onset ΔE ∝θ3 . The ratio of these two predictions highlights the role of quantum effects in the energy loss.

Measuring the x-ray resolving power of bent potassium acid phthalate diffraction crystalsa)

NASA Astrophysics Data System (ADS)

Haugh, M. J.; Wu, M.; Jacoby, K. D.; Loisel, G. P.

2014-11-01

This report presents the results from measuring the X-ray resolving power of a curved potassium acid phthalate (KAP(001)) spectrometer crystal using two independent methods. It is part of a continuing effort to measure the fundamental diffraction properties of bent crystals that are used to study various characteristics of high temperature plasmas. Bent crystals like KAP(001) do not usually have the same diffraction properties as corresponding flat crystals. Models that do exist to calculate the effect of bending the crystal on the diffraction properties have simplifying assumptions and their accuracy limits have not been adequately determined. The type of crystals that we measured is being used in a spectrometer on the Z machine at Sandia National Laboratories in Albuquerque, New Mexico. The first technique for measuring the crystal resolving power measures the X-ray spectral line width of the characteristic lines from several metal anodes. The second method uses a diode X-ray source and a double crystal diffractometer arrangement to measure the reflectivity curve of the KAP(001) crystal. The width of that curve is inversely proportional to the crystal resolving power. The measurement results are analyzed and discussed.

The living publication

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

Terwilliger, Thomas C.

2012-06-04

Within the ICSTI Insights Series we offer three articles on the 'living publication' that is already available to practitioners in the important field of crystal structure determination and analysis. While the specific examples are drawn from this particular field, we invite readers to draw parallels in their own fields of interest. The first article describes the present state of the crystallographic living publication, already recognized by an ALPSP (Association of Learned and Professional Society Publishers) Award for Publishing Innovation in 2006. The second article describes the potential impact on the record of science as greater post-publication analysis becomes more commonmore » within currently accepted data deposition practices, using processed diffraction data as the starting point. The third article outlines a vision for the further improvement of crystallographic structure reports within potentially achievable enhanced data deposition practices, based upon raw (unprocessed) diffraction data. The IUCr in its Commissions and Journals has for many years emphasized the importance of publications being accompanied by data and the interpretation of the data in terms of atomic models. This has been followed as policy by numerous other journals in the field and its cognate disciplines. This practice has been well served by databases and archiving institutions such as the Protein Data Bank (PDB), the Cambridge Crystallographic Data Centre (CCDC), and the Inorganic Crystal Structure Database (ICSD). Normally the models that are archived are interpretations of the data, consisting of atomic coordinates with their displacement parameters, along with processed diffraction data from X-ray, neutron or electron diffraction studies. In our current online age, a reader can not only consult the printed word, but can display and explore the results with molecular graphics software of exceptional quality. Furthermore, the routine availability of processed diffraction data allows readers to perform direct calculations of the electron density (using X-rays and electrons as probes) or the nuclear density (using neutrons as probe) on which the molecular models are directly based. This current community practice is described in our first article. There are various ways that these data and tools can be used to further analyze the molecules that have been crystallized. Notably, once a set of results is announced via the publication, the research community can start to interact directly with the data and models. This gives the community the opportunity not only to read about the structure, but to examine it in detail, and even generate subsequent improved models. These improved models could, in principle, be archived along with the original interpretation of the data and can represent a continuously improving set of interpretations of a set of diffraction data. The models could improve both by correction of errors in the original interpretation and by the use of new representations of molecules in crystal structures that more accurately represent the contents of a crystal. These possible developments are described in our second article. A current, significant, thrust for the IUCr is whether it would be advantageous for the crystallographic community to require, rather than only encourage, the archiving of the raw (unprocessed) diffraction data images measured from a crystal, a fibre or a solution. This issue is being evaluated in detail by an IUCr Working Group (see http://forums.iucr.org). Such archived raw data would be linked to and from any associated publications. The archiving of raw diffraction data could allow as yet undeveloped processing methods to have access to the originally measured data. The debate within the community about this much larger proposed archiving effort revolves around the issue of 'cost versus benefit'. Costs can be minimized by preserving the raw data in local repositories, either at centralized synchrotron and neutron research institutes, or at research universities. Archiving raw data is also perceived as being more effective than just archiving processed data in countering scientific fraud, which exists in our field, albeit at a tiny level of occurrences. In parallel developments, sensitivities to avoiding research malpractice are encouraging Universities to establish their own data repositories for research and academic staff. These various 'raw data archives', would complement the existing processed data archives. These archives could however have gaps in their coverage arising from a lack of resources. Nevertheless we believe that a sufficiently large raw data archive, with reasonable global coverage, could be encouraged and have major benefits. These possible developments, costs and benefits, are described in our third and final article on 'The living publication'.« less

Proceedings of the Ringberg Workshop New Trends in HERA Physics 2005

NASA Astrophysics Data System (ADS)

Grindhammer, G.; Ochs, W.; Kniehl, B. A.; Kramer, G.

2006-04-01

1. Proton structure. Proton structure measurements at high Q2 and large x / Katarzyna Wichmann. Electroweak physics at HERA / Joachim Meyer. Inclusive low Q2 measurements at HERA / Victor Lendermann. Resummed perturbative evolution at high energy / Richard Ball. Colour dipole phenomenology / Graham Shaw -- 2. Spin physics. Exclusive reactions at HERMES / Frank Ellinghaus. Transverse spin effects in single and double hadron electroproduction at HERMES / Benedikt Zihlmann. Present understanding of the nucleon spin structure in view of recent experiments / Andreas Metz -- 3. Production of Hadrons and Jets. Measurements of [symbol] and parton distribution functions using HERA jet data / Amanda Cooper-Sarkar. A new parton shower algorithm: shower evolution, matching at leading and next-to-leading order level / Zóltan Nagy. Jet production at HERA / Dan Traynor. Multi-jet production in lepton-proton scattering with next-to-leading order accuracy / Zóltan Trócsányi. Dijet rates with symmetric [symbol] cuts / Andrea Banfi. QCD dynamics from forward hadron and jet measurements / Lidia Goerlich. Light-hadron electroproduction at next-to-leading order and implications / Bernd Kniehl. Particle production and fragmentation / David Saxon. Soft gluon logarithmic resummation and hadron mass effects in single hadron inclusive production / Simon Albino -- 4. Heavy-flavour production. Heavy-flavour photo- and electroproduction at NLO / Ingo Schienbein. Physics with charm quarks at HERA / John Loizides. Beauty production at HERA / Olaf Behnke. J/[symbol] photoproduction at next-to-leading order / Luminita Mihaila. J/[symbol] photoproduction at large z in soft collinear effective theory / Sean Fleming -- 5. Diffractive ep Scattering. Exclusive and inclusive diffraction at HERA / Henri Kowalski. Diffractive production of vector mesons and the gluon at small x / Thomas Teubner. Inclusive diffraction / Laurent Favart. From factorization to its breaking in diffractive dijet production / Michael Klasen. Diffractive parton density functions / Graeme Watt -- 6. Beyond the standard model. Beyond the standard model at HERA: status and prospects / Emmanuelle Perez -- 7. Resonances and diquarks. New resonances in the hadronic final state at HERA / Katsuo Tokushuku. Hadron systematics and emergent diquarks / Frank Wilczek -- 8. Future projects. Importance of a measurement of [symbol] at HERA / Robert Thorne. Measurement of the longitudinal proton structure function at low x at HERA / Joël Feltesse. HERA and the LHC / Albert De Roeck -- List of participants.

Strength of shock-loaded single-crystal tantalum [100] determined using in situ broadband x-ray Laue diffraction.

PubMed

Comley, A J; Maddox, B R; Rudd, R E; Prisbrey, S T; Hawreliak, J A; Orlikowski, D A; Peterson, S C; Satcher, J H; Elsholz, A J; Park, H-S; Remington, B A; Bazin, N; Foster, J M; Graham, P; Park, N; Rosen, P A; Rothman, S R; Higginbotham, A; Suggit, M; Wark, J S

2013-03-15

The strength of shock-loaded single crystal tantalum [100] has been experimentally determined using in situ broadband x-ray Laue diffraction to measure the strain state of the compressed crystal, and elastic constants calculated from first principles. The inferred strength reaches 35 GPa at a shock pressure of 181 GPa and is in excellent agreement with a multiscale strength model [N. R. Barton et al., J. Appl. Phys. 109, 073501 (2011)], which employs a hierarchy of simulation methods over a range of length scales to calculate strength from first principles.

Interference phenomena at backscattering by ice crystals of cirrus clouds.

PubMed

Borovoi, Anatoli; Kustova, Natalia; Konoshonkin, Alexander

2015-09-21

It is shown that light backscattering by hexagonal ice crystals of cirrus clouds is formed within the physical-optics approximation by both diffraction and interference phenomena. Diffraction determines the angular width of the backscattering peak and interference produces the interference rings inside the peak. By use of a simple model for distortion of the pristine hexagonal shape, we show that the shape distortion leads to both oscillations of the scattering (Mueller) matrix within the backscattering peak and to a strong increase of the depolarization, color, and lidar ratios needed for interpretation of lidar signals.

Neutron powder diffraction studies as a function of temperature of structure II hydrate formed from propane

USGS Publications Warehouse

Rawn, C.J.; Rondinone, A.J.; Chakoumakos, B.C.; Circone, S.; Stern, L.A.; Kirby, S.H.; Ishii, Y.

2003-01-01

Neutron powder diffraction data confirm that hydrate samples synthesized with propane crystallize as structure type II hydrate. The structure has been modeled using rigid-body constraints to describe C3H8 molecules located in the eight larger polyhedral cavities of a deuterated host lattice. Data were collected at 12, 40, 100, 130, 160, 190, 220, and 250 K and used to calculate the thermal expansivity from the temperature dependence of the lattice parameters. The data collected allowed for full structural refinement of atomic coordinates and the atomic-displacement parameters.

Determination of the real structure of artificial and natural opals on the basis of three-dimensional reconstructions of reciprocal space

NASA Astrophysics Data System (ADS)

Eliseev, A. A.; Gorozhankin, D. F.; Napolskii, K. S.; Petukhov, A. V.; Sapoletova, N. A.; Vasilieva, A. V.; Grigoryeva, N. A.; Mistonov, A. A.; Byelov, D. V.; Bouwman, W. G.; Kvashnina, K. O.; Chernyshov, D. Yu.; Bosak, A. A.; Grigoriev, S. V.

2009-10-01

The distribution of the scattering intensity in the reciprocal space for natural and artificial opals has been reconstructed from a set of small-angle X-ray diffraction patterns. The resulting three-dimensional intensity maps are used to analyze the defect structure of opals. The structure of artificial opals can be satisfactorily described in the Wilson probability model with the prevalence of layers in the fcc environment. The diffraction patterns observed for a natural opal confirm the presence of sufficiently long unequally occupied fcc domains.

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.

Filamentation of ultrashort light pulses in a liquid scattering medium

NASA Astrophysics Data System (ADS)

Jukna, V.; Tamošauskas, G.; Valiulis, G.; Aputis, M.; Puida, M.; Ivanauskas, F.; Dubietis, A.

2009-01-01

We have studied filamentation of 1-ps laser pulses in a scattering medium (aqueous suspension of 2-μm polystyrene microspheres) and compared filamentation dynamics to that in pure water. Our results indicate that light scattering does not alter filamentation dynamics in general, but rather results in farther position of the nonlinear focus, shorter filament length, and the development of speckle structure in the peripheral part of the beam. The experimental observations are qualitatively reproduced by the numerical model which accounts for diffraction, self-focusing, multiphoton absorption, and light scattering introduced through a stochastic diffusion and diffraction term.

Evidence for SrHo2O4 and SrDy2O4 as model J1-J2 zigzag chain materials

NASA Astrophysics Data System (ADS)

Fennell, A.; Pomjakushin, V. Y.; Uldry, A.; Delley, B.; Prévost, B.; Désilets-Benoit, A.; Bianchi, A. D.; Bewley, R. I.; Hansen, B. R.; Klimczuk, T.; Cava, R. J.; Kenzelmann, M.

2014-06-01

Neutron diffraction and inelastic spectroscopy is used to characterize the magnetic Hamiltonian of SrHo2O4 and SrDy2O4. Through a detailed computation of the crystal-field levels we find site-dependent anisotropic single-ion magnetism in both materials, and diffraction measurements show the presence of strong one-dimensional spin correlations. Our measurements indicate that competing interactions of the zigzag chain, combined with frustrated interchain interactions, play a crucial role in stabilizing spin-liquid type correlations in this series.

Absorption and scattering of light by nonspherical particles. [in atmosphere

NASA Technical Reports Server (NTRS)

Bohren, C. F.

1986-01-01

Using the example of the polarization of scattered light, it is shown that the scattering matrices for identical, randomly ordered particles and for spherical particles are unequal. The spherical assumptions of Mie theory are therefore inconsistent with the random shapes and sizes of atmospheric particulates. The implications for corrections made to extinction measurements of forward scattering light are discussed. Several analytical methods are examined as potential bases for developing more accurate models, including Rayleigh theory, Fraunhoffer Diffraction theory, anomalous diffraction theory, Rayleigh-Gans theory, the separation of variables technique, the Purcell-Pennypacker method, the T-matrix method, and finite difference calculations.

Direct Observation of Azimuthal Correlations between DNA in Hydrated Aggregates

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

Kornyshev, Alexei A.; Lee, Dominic J.; Wynveen, Aaron

2005-09-30

This study revisits the classical x-ray diffraction patterns from hydrated, noncrystalline fibers originally used to establish the helical structure of DNA. We argue that changes in these diffraction patterns with DNA packing density reveal strong azimuthally dependent interactions between adjacent molecules up to {approx}40 A interaxial or {approx}20 A surface-to-surface separations. These interactions appear to force significant torsional 'straightening' of DNA and strong azimuthal alignment of nearest neighbor molecules. The results are in good agreement with the predictions of recent theoretical models relating DNA-DNA interactions to the helical symmetry of their surface charge patterns.

Using Neutron Diffraction to Determine the Low-Temperature Behavior of Pb2+ in Lead Feldspar

NASA Astrophysics Data System (ADS)

Kolbus, L. M.; Anovitz, L. M.; Chakoumackos, B. C.; Wesolowski, D. J.

2014-12-01

Feldspar minerals comprise 60% of the Earth's crust, so it imperative that the properties of feldspar be well understood for seismic modeling. The structure of feldspar consists of a three-dimensional framework of strongly-bonded TO4 tetrahedra formed by the sharing of oxygen atoms between tetrahedra. The main solid solution series found in natural feldspars are alkali NaAlSi3O8 -KAlSi3O8 and plagioclase CaAl2Si2O8-NaAlSi3O8. Recently, efforts have been made to systematically quantify feldspars structural change at non-ambient temperatures by considering only the relative tilts of the tetrahedral framework [1]. This serves as a tool to predict various behaviors of the structure such as the relative anisotropy of unit cell parameters and volume evolution with composition and temperature. Monoclinic feldspars are well predicted by the model [1], but discrepancies still remain between the model predictions and real structures with respect to absolute values of the unit cell parameters. To improve the existing model, a modification must be made to account for the M-cation interaction with its surrounding oxygen atoms. We have, therefore, chosen to study the structure of Pb-feldspar (PbAl2Si2O8), which provides the opportunity to characterize a monoclinic Al2Si2 feldspar containing a large M-site divalent cation using neutron diffraction. Neutron diffraction allows for the characterization of the M-site cation interaction between the oxygen atoms in the polyhedral cage by providing information to accurately determine the atomic displacement parameters.. Lead feldspar was synthesized for this study using the method described in [2], and confirmed to have a monoclinic C2/m space group. In this talk we will present structural determinations and atomic displacement parameters of Pb-feldspar from 10 - 300K generated from Neutron diffraction at the POWGEN beamline at the Spallation Neutron Source at Oak Ridge National lab, and compare our results to those predicted by the tetrahedral tilting model. [1] Angel, R.J. Ross, N.L, Zhao, J, Sochalski-Kolbus, L., Kruger, H., Schmidt, B.C. (2013) European Journal of Mineralogy, 25: 597-614. [2] Benna, P., Tribaudino, M., Bruno, E. (1996) American Mineralogist, 81: 1337-1343.

The structure of liquid alkali nitrates and nitrites

DOE PAGES

Wilding, Martin C.; Wilson, Mark; Ribeiro, Mauro C. C.; ...

2017-07-26

State of the art high energy X-ray diffraction experiments and simulation models (employing a description of charge transfer) are applied to pure molten alkali nitrates and nitrites and uncover significant emerging structure.

Polymorphism of Alprazolam (Xanax): a review of its crystalline phases and identification, crystallographic characterization, and crystal structure of a new polymorph (form III).

PubMed

de Armas, Héctor Novoa; Peeters, Oswald M; Van den Mooter, Guy; Blaton, Norbert

2007-05-01

A new polymorphic form of Alprazolam (Xanax), 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo-[4,3-alpha][1,4]benzodiazepine, C(17)H(13)ClN(4), has been investigated by means of X-ray powder diffraction (XRPD), single crystal X-ray diffraction, and differential scanning calorimetry (DSC). This polymorphic form (form III) was obtained during DSC experiments after the exothermic recrystallization of the melt of form I. The crystal unit cell dimensions for form III were determined from diffractometer methods. The monoclinic unit cell found for this polymorph using XRPD after indexing the powder diffractogram was confirmed by the cell parameters obtained from single crystal X-ray diffractometry on a crystal isolated from the DSC pans. The single crystal unit cell parameters are: a = 28.929(9), b = 13.844(8), c = 7.361(3) angstroms, beta = 92.82(3) degrees , V = 2944(2) angstroms(3), Z = 8, space group P2(1) (No.4), Dx = 1.393 Mg/m(3). The structure obtained from single crystal X-ray diffraction was used as initial model for Rietveld refinement on the powder diffraction data of form III. The temperature phase transformations of alprazolam were also studied using high temperature XRPD. A review of the different phases available in the Powder Diffraction File (PDF) database for this drug is described bringing some clarification and corrections. (c) 2007 Wiley-Liss, Inc. and the American Pharmacists Association.

Diffraction grating transmission efficiencies for XUV and soft X rays. [for HEAO-B extrasolar astronomy

NASA Technical Reports Server (NTRS)

Schnopper, H. W.; Van Speybroeck, L. P.; Delvaille, J. P.; Epstein, A.; Kaellne, E.; Bachrach, R. Z.; Dijkstra, J.; Lantward, L.

1977-01-01

The manufacture and properties of a grating intended for extrasolar X-ray studies are described. The manufacturing process uses a split laser beam exposing an interference pattern on the photoresist-coated glass plated with a nickel parting layer. The grating, supporting structure, and mounting frame are electrodeposited on the nickel parting layer, and the final product is lifted from the glass substrate by selective etching of the nickel. A model was derived which relates the number of counts received in a given order m as a function of photon wavenumber. A 4-deg beam line was used to measure the efficiencies of gold transmission gratings for diffraction of X-rays in the range of 45 to 275 eV. The experimental results are in good agreement with model calculations.

Load partitioning in Ai{sub 2}0{sub 3-}Al composites with three- dimensional periodic architecture.

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

Young, M. L.; Rao, R.; Almer, J. D.

2009-05-01

Interpenetrating composites are created by infiltration of liquid aluminum into three-dimensional (3-D) periodic Al{sub 2}O{sub 3} preforms with simple tetragonal symmetry produced by direct-write assembly. Volume-averaged lattice strains in the Al{sub 2}O{sub 3} phase of the composite are measured by synchrotron X-ray diffraction for various uniaxial compression stresses up to -350MPa. Load transfer, found by diffraction to occur from the metal phase to the ceramic phase, is in general agreement with simple rule-of-mixture models and in better agreement with more complex, 3-D finite-element models that account for metal plasticity and details of the geometry of both phases. Spatially resolved diffractionmore » measurements show variations in load transfer at two different positions within the composite.« less

Structure of the SnO2(110 ) -(4 ×1 ) Surface

NASA Astrophysics Data System (ADS)

Merte, Lindsay R.; Jørgensen, Mathias S.; Pussi, Katariina; Gustafson, Johan; Shipilin, Mikhail; Schaefer, Andreas; Zhang, Chu; Rawle, Jonathan; Nicklin, Chris; Thornton, Geoff; Lindsay, Robert; Hammer, Bjørk; Lundgren, Edvin

2017-09-01

Using surface x-ray diffraction (SXRD), quantitative low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations, we have determined the structure of the (4 ×1 ) reconstruction formed by sputtering and annealing of the SnO2(110 ) surface. We find that the reconstruction consists of an ordered arrangement of Sn3O3 clusters bound atop the bulk-terminated SnO2(110 ) surface. The model was found by application of a DFT-based evolutionary algorithm with surface compositions based on SXRD, and shows excellent agreement with LEED and with previously published scanning tunneling microscopy measurements. The model proposed previously consisting of in-plane oxygen vacancies is thus shown to be incorrect, and our result suggests instead that Sn(II) species in interstitial positions are the more relevant features of reduced SnO2(110 ) surfaces.

Measurement of InAsSb bandgap energy and InAs/InAsSb band edge positions using spectroscopic ellipsometry and photoluminescence spectroscopy

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

Webster, P. T.; Riordan, N. A.; Liu, S.

2015-12-28

The structural and optical properties of lattice-matched InAs{sub 0.911}Sb{sub 0.089} bulk layers and strain-balanced InAs/InAs{sub 1−x}Sb{sub x} (x ∼ 0.1–0.4) superlattices grown on (100)-oriented GaSb substrates by molecular beam epitaxy are examined using X-ray diffraction, spectroscopic ellipsometry, and temperature dependent photoluminescence spectroscopy. The photoluminescence and ellipsometry measurements determine the ground state bandgap energy and the X-ray diffraction measurements determine the layer thickness and mole fraction of the structures studied. Detailed modeling of the X-ray diffraction data is employed to quantify unintentional incorporation of approximately 1% Sb into the InAs layers of the superlattices. A Kronig-Penney model of the superlattice miniband structure ismore » used to analyze the valence band offset between InAs and InAsSb, and hence the InAsSb band edge positions at each mole fraction. The resulting composition dependence of the bandgap energy and band edge positions of InAsSb are described using the bandgap bowing model; the respective low and room temperature bowing parameters for bulk InAsSb are 938 and 750 meV for the bandgap, 558 and 383 meV for the conduction band, and −380 and −367 meV for the valence band.« less

X-ray crystallography

NASA Technical Reports Server (NTRS)

2001-01-01

X-rays diffracted from a well-ordered protein crystal create sharp patterns of scattered light on film. A computer can use these patterns to generate a model of a protein molecule. To analyze the selected crystal, an X-ray crystallographer shines X-rays through the crystal. Unlike a single dental X-ray, which produces a shadow image of a tooth, these X-rays have to be taken many times from different angles to produce a pattern from the scattered light, a map of the intensity of the X-rays after they diffract through the crystal. The X-rays bounce off the electron clouds that form the outer structure of each atom. A flawed crystal will yield a blurry pattern; a well-ordered protein crystal yields a series of sharp diffraction patterns. From these patterns, researchers build an electron density map. With powerful computers and a lot of calculations, scientists can use the electron density patterns to determine the structure of the protein and make a computer-generated model of the structure. The models let researchers improve their understanding of how the protein functions. They also allow scientists to look for receptor sites and active areas that control a protein's function and role in the progress of diseases. From there, pharmaceutical researchers can design molecules that fit the active site, much like a key and lock, so that the protein is locked without affecting the rest of the body. This is called structure-based drug design.

Detailed low-energy electron diffraction analysis of the (4×4) surface structure of C60 on Cu(111): Seven-atom-vacancy reconstruction

NASA Astrophysics Data System (ADS)

Xu, Geng; Shi, Xing-Qiang; Zhang, R. Q.; Pai, Woei Wu; Jeng, H. T.; Van Hove, M. A.

2012-08-01

A detailed and exhaustive structural analysis by low-energy electron diffraction (LEED) is reported for the C60-induced reconstruction of Cu(111), in the system Cu(111) + (4 × 4)-C60. A wide LEED energy range allows enhanced sensitivity to the crucial C60-metal interface that is buried below the 7-Å-thick molecular layer. The analysis clearly favors a seven-Cu-atom vacancy model (with Pendry R-factor Rp = 0.376) over a one-Cu-atom vacancy model (Rp = 0.608) and over nonreconstructed models (Rp = 0.671 for atop site and Rp = 0.536 for hcp site). The seven-Cu-atom vacancy forms a (4 × 4) lattice of bowl-like holes. In each hole, a C60 molecule can nestle by forming strong bonds (shorter than 2.30 Å) between 15 C atoms of the molecule and 12 Cu atoms of the outermost and second Cu layers.

The mechanism of color change in the neon tetra fish: a light-induced tunable photonic crystal array.

PubMed

Gur, Dvir; Palmer, Benjamin A; Leshem, Ben; Oron, Dan; Fratzl, Peter; Weiner, Steve; Addadi, Lia

2015-10-12

The fresh water fish neon tetra has the ability to change the structural color of its lateral stripe in response to a change in the light conditions, from blue-green in the light-adapted state to indigo in the dark-adapted state. The colors are produced by constructive interference of light reflected from stacks of intracellular guanine crystals, forming tunable photonic crystal arrays. We have used micro X-ray diffraction to track in time distinct diffraction spots corresponding to individual crystal arrays within a single cell during the color change. We demonstrate that reversible variations in crystal tilt within individual arrays are responsible for the light-induced color variations. These results settle a long-standing debate between the two proposed models, the "Venetian blinds" model and the "accordion" model. The insight gained from this biogenic light-induced photonic tunable system may provide inspiration for the design of artificial optical tunable systems. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modal resonant dynamics of cables with a flexible support: A modulated diffraction problem

NASA Astrophysics Data System (ADS)

Guo, Tieding; Kang, Houjun; Wang, Lianhua; Liu, Qijian; Zhao, Yueyu

2018-06-01

Modal resonant dynamics of cables with a flexible support is defined as a modulated (wave) diffraction problem, and investigated by asymptotic expansions of the cable-support coupled system. The support-cable mass ratio, which is usually very large, turns out to be the key parameter for characterizing cable-support dynamic interactions. By treating the mass ratio's inverse as a small perturbation parameter and scaling the cable tension properly, both cable's modal resonant dynamics and the flexible support dynamics are asymptotically reduced by using multiple scale expansions, leading finally to a reduced cable-support coupled model (i.e., on a slow time scale). After numerical validations of the reduced coupled model, cable-support coupled responses and the flexible support induced coupling effects on the cable, are both fully investigated, based upon the reduced model. More explicitly, the dynamic effects on the cable's nonlinear frequency and force responses, caused by the support-cable mass ratio, the resonant detuning parameter and the support damping, are carefully evaluated.

Sensitivity and Limitations of Structures from X-ray and Neutron-Based Diffraction Analyses of Transition Metal Oxide Lithium-Battery Electrodes

DOE PAGES

Liu, Hao; Liu, Haodong; Lapidus, Saul H.; ...

2017-06-21

Lithium transition metal oxides are an important class of electrode materials for lithium-ion batteries. Binary or ternary (transition) metal doping brings about new opportunities to improve the electrode’s performance and often leads to more complex stoichiometries and atomic structures than the archetypal LiCoO 2. Rietveld structural analyses of X-ray and neutron diffraction data is a widely-used approach for structural characterization of crystalline materials. But, different structural models and refinement approaches can lead to differing results, and some parameters can be difficult to quantify due to the inherent limitations of the data. Here, through the example of LiNi 0.8Co 0.15Al 0.05Omore » 2 (NCA), we demonstrated the sensitivity of various structural parameters in Rietveld structural analysis to different refinement approaches and structural models, and proposed an approach to reduce refinement uncertainties due to the inexact X-ray scattering factors of the constituent atoms within the lattice. Furthermore, this refinement approach was implemented for electrochemically-cycled NCA samples and yielded accurate structural parameters using only X-ray diffraction data. The present work provides the best practices for performing structural refinement of lithium transition metal oxides.« less

Sensitivity and Limitations of Structures from X-ray and Neutron-Based Diffraction Analyses of Transition Metal Oxide Lithium-Battery Electrodes

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

Liu, Hao; Liu, Haodong; Lapidus, Saul H.

Lithium transition metal oxides are an important class of electrode materials for lithium-ion batteries. Binary or ternary (transition) metal doping brings about new opportunities to improve the electrode’s performance and often leads to more complex stoichiometries and atomic structures than the archetypal LiCoO 2. Rietveld structural analyses of X-ray and neutron diffraction data is a widely-used approach for structural characterization of crystalline materials. But, different structural models and refinement approaches can lead to differing results, and some parameters can be difficult to quantify due to the inherent limitations of the data. Here, through the example of LiNi 0.8Co 0.15Al 0.05Omore » 2 (NCA), we demonstrated the sensitivity of various structural parameters in Rietveld structural analysis to different refinement approaches and structural models, and proposed an approach to reduce refinement uncertainties due to the inexact X-ray scattering factors of the constituent atoms within the lattice. Furthermore, this refinement approach was implemented for electrochemically-cycled NCA samples and yielded accurate structural parameters using only X-ray diffraction data. The present work provides the best practices for performing structural refinement of lithium transition metal oxides.« less

Paraxial diffractive elements for space-variant linear transforms

NASA Astrophysics Data System (ADS)

Teiwes, Stephan; Schwarzer, Heiko; Gu, Ben-Yuan

1998-06-01

Optical linear transform architectures bear good potential for future developments of very powerful hybrid vision systems and neural network classifiers. The optical modules of such systems could be used as pre-processors to solve complex linear operations at very high speed in order to simplify an electronic data post-processing. However, the applicability of linear optical architectures is strongly connected with the fundamental question of how to implement a specific linear transform by optical means and physical imitations. The large majority of publications on this topic focusses on the optical implementation of space-invariant transforms by the well-known 4f-setup. Only few papers deal with approaches to implement selected space-variant transforms. In this paper, we propose a simple algebraic method to design diffractive elements for an optical architecture in order to realize arbitrary space-variant transforms. The design procedure is based on a digital model of scalar, paraxial wave theory and leads to optimal element transmission functions within the model. Its computational and physical limitations are discussed in terms of complexity measures. Finally, the design procedure is demonstrated by some examples. Firstly, diffractive elements for the realization of different rotation operations are computed and, secondly, a Hough transform element is presented. The correct optical functions of the elements are proved in computer simulation experiments.

Advantages of the incoherent uniform theory of diffraction for acoustic calculations in open-plan offices.

PubMed

Chevret, P

2015-01-01

Sound prediction in open-plan offices is a real challenge for room acoustics models because of the large dimensions involved and because of the complexity of the interior layout. For these reasons, the geometrical theory, based on a high frequency hypothesis, is often cited as an advantageous solution. Two types of approaches are, in general, developed under this hypothesis: the phase-included approach and the energy-based or "incoherent" approach. In this paper, comparisons are presented between calculations performed using these two approaches and measurements conducted in the laboratory where workstations were separated by low dividers and placed under ceilings that were absorbent to various extents. Particular attention was paid to processing diffraction using the uniform theory of diffraction. Narrow-band comparisons between calculations and measurements show that the phase-included model is flawed at low frequencies whenever the characteristic dimensions of the elements of the room (desk, low divider, etc.) are of the same order of magnitude as the wavelength. Conversely, the incoherent formulation, which removes the part played by the interference, gives results at least as accurate, be it in octave band or overall. Boasting very short computation times, the incoherent approach opens up interesting prospects for acoustic predictions in large open-plan offices.

Crystallization, X-ray diffraction analysis and SIRAS/molecular-replacenent phasing of three crystal forms of Anabaena sensory rhodopsin transducer

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

Vogeley, Lutz; Luecke, Hartmut, E-mail: hudel@uci.edu

2006-04-01

Crystals of Anabaena sensory rhodopsin transducer, the transducer for the cyanobacterial photosensor Anabaena sensory rhodopsin, obtained in the space groups P4, C2 and P2{sub 1}2{sub 1}2{sub 1} diffract to 1.8, 2.1 and 2.0 Å, respectively. Phases for these crystal forms were obtained by SIRAS phasing using an iodide quick-soak derivative (P4) and molecular replacement (C2 and P2{sub 1}2{sub 1}2{sub 1}). Anabaena sensory rhodopsin transducer (ASRT) is a 14.7 kDa soluble signaling protein associated with the membrane-embedded light receptor Anabaena sensory rhodopsin (ASR) from Anabaena sp., a freshwater cyanobacterium. Crystals of ASRT were obtained in three different space groups, P4, C2more » and P2{sub 1}2{sub 1}2{sub 1}, which diffract to 1.8, 2.1 and 2.0 Å, respectively. Phases for one of these crystal forms (P4) were obtained by SIRAS phasing using an iodide quick-soak derivative and a partial model was built. Phases for the remaining crystal forms were obtained by molecular replacement using the partial model from the P4 crystal form.« less

Modeling thermal infrared (2-14 micrometer) reflectance spectra of frost and snow

NASA Technical Reports Server (NTRS)

Wald, Andrew E.

1994-01-01

Existing theories of radiative transfer in close-packed media assume that each particle scatters independently of its neighbors. For opaque particles, such as are common in the thermal infrared, this assumption is not valid, and these radiative transfer theories will not be accurate. A new method is proposed, called 'diffraction subtraction', which modifies the scattering cross section of close-packed large, opaque spheres to account for the effect of close packing on the diffraction cross section of a scattering particle. This method predicts the thermal infrared reflectance of coarse (greater than 50 micrometers radius), disaggregated granular snow. However, such coarse snow is typically old and metamorphosed, with adjacent grains welded together. The reflectance of such a welded block can be described as partly Fresnel in nature and cannot be predicted using Mie inputs to radiative transfer theory. Owing to the high absorption coefficient of ice in the thermal infrared, a rough surface reflectance model can be used to calculate reflectance from such a block. For very small (less than 50 micrometers), disaggregated particles, it is incorrect in principle to treat diffraction independently of reflection and refraction, and the theory fails. However, for particles larger than 50 micrometers, independent scattering is a valid assumption, and standard radiative transfer theory works.

The Intensity Of The 2.7nm Reflection As A Constraint For Models Of Myosin Docking To Actin

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

Reconditi, Massimo; Irving, Tom C.; IIT)

2009-03-16

Previous workers have proposed high resolution models for the docking of the myosin heads on actin on the basis of combined crystallographic and electron microscopy data (Mendelson and Morris, 1997 PNAS 94:8533; Holmes et al. 2003 Nature 425:423). We have used data from small angle X-ray fiber diffraction from living muscle to check the predictions of these models. Whole sartorius muscles from Rana pipiens were mounted in a chamber containing Ringer's solution at 10 C and at rest length at the BioCAT beamline (18 ID, Advanced Photon Source, Argonne, IL-U.S.A.). The muscles were activated by electrical stimulation and the forcemore » was recorded with a muscle lever system type 300B (Aurora Scientific). X-ray patterns were collected with 1s total exposures at rest and during isometric contraction out to 0.5 nm{sup -1} in reciprocal space, as the higher angle reflections are expected to be more sensitive to the arrangement of myosin heads on actin. We observed that during isometric contraction the meridional reflection originating from the 2.73nm repeat of the actin monomers along the actin filament increases its intensity by a factor 2.1 {+-} 0.2 relative to rest. Among the models tested, Holmes et al. fits the data when the actin filament is decorated with 30-40% the total available myosin heads, a fraction similar to that estimated with fast single fiber mechanics by Piazzesi et al. (2007, Cell 131:784). However, when the mismatch between the periodicities of actin and myosin filaments is taken into account, none of the models can reproduce the fiber diffraction data. We suggest that the fiber diffraction data should be used as a further constraint on new high resolution models for the docking of the myosin heads on actin.« less

Polymerized PolyHEMA photonic crystals: pH and ethanol sensor materials.

PubMed

Xu, Xiangling; Goponenko, Alexander V; Asher, Sanford A

2008-03-12

The surface of monodisperse silica particles synthesized using the Stober process were coated with a thin layer of polystyrene. Surface charge groups were attached by a grafting polymerization of styrene sulfonate. The resulting highly charged monodisperse silica particles self-assemble into crystalline colloidal arrays (CCA) in deionized water. We polymerized hydroxyethyl methacrylate (HEMA) around the CCA to form a HEMA-polymerized crystalline colloidal array (PCCA). Hydrofluoric acid was utilized to etch out the silica particles to produce a three-dimensional periodic array of voids in the HEMA PCCA. The diffraction from the embedded CCA sensitively monitors the concentration of ethanol in water because the HEMA PCCA shows a large volume dependence on ethanol due to a decreased Flory-Huggins mixing parameter. Between pure water and 40% ethanol the diffraction shifts across the entire visible spectral region. We accurately modeled the dependence of the diffraction wavelength on ethanol concentration using Flory theory. We also fabricated a PCCA (which responds to pH changes in both low and high ionic strength solutions) by utilizing a second polymerization to incorporate carboxyl groups into the HEMA PCCA. We were also able to model the pH dependence of diffraction of the HEMA PCCA by using Flory theory. An unusual feature of the pH response is a hysteresis in response to titration to higher and lower pH. This hysteresis results from the formation of a Donnan potential at high pH which shifts the ionic equilibrium. The kinetics of equilibration is very slow due to the ultralow diffusion constant of protons in the carboxylated PCCA as predicted earlier by the Tanaka group.

Study of solid/liquid and solid/gas interfaces in Cu-isoleucine complex by surface X-ray diffraction

NASA Astrophysics Data System (ADS)

Ferrer, Pilar; Rubio-Zuazo, Juan; Castro, German R.

2013-02-01

The enzymes could be understood like structures formed by amino acids bonded with metals, which act as active sites. The research on the coordination of metal-amino acid complexes will bring light on the behavior of metal enzymes, due to the close relation existing between the atomic structure and the functionality. The Cu-isoleucine bond is considered as a good model system to attain a better insight into the characteristics of naturally occurring copper metalloproteins. The surface structure of metal-amino acid complex could be considered as a more realistic model for real systems under biologic working conditions, since the molecular packing is decreased. In the surface, the structural constrains are reduced, keeping the structural capability of surface complex to change as a function of the surrounding environment. In this work, we present a surface X-ray diffraction study on Cu-isoleucine complex under different ambient conditions. Cu(Ile)2 crystals of about 5 mm × 5 mm × 1 mm have been growth, by seeding method in a supersaturated solution, presenting a surface of high quality. The sample for the surface diffraction study was mounted on a cell specially designed for solid/liquid or solid/gas interface analysis. The Cu-isoleucine crystal was measured under a protective dry N2 gas flow and in contact with a saturated metal amino acid solution. The bulk and the surface signals were compared, showing different atomic structures. In both cases, from surface diffraction data, it is observed that the atomic structure of the top layer undergoes a clear structural deformation. A non-uniform surface relaxation is observed producing an inhomogeneous displacement of the surface atoms towards the surface normal.

Unambiguous determination of H-atom positions: comparing results from neutron and high-resolution X-ray crystallography.

PubMed

Gardberg, Anna S; Del Castillo, Alexis Rae; Weiss, Kevin L; Meilleur, Flora; Blakeley, Matthew P; Myles, Dean A A

2010-05-01

The locations of H atoms in biological structures can be difficult to determine using X-ray diffraction methods. Neutron diffraction offers a relatively greater scattering magnitude from H and D atoms. Here, 1.65 A resolution neutron diffraction studies of fully perdeuterated and selectively CH(3)-protonated perdeuterated crystals of Pyrococcus furiosus rubredoxin (D-rubredoxin and HD-rubredoxin, respectively) at room temperature (RT) are described, as well as 1.1 A resolution X-ray diffraction studies of the same protein at both RT and 100 K. The two techniques are quantitatively compared in terms of their power to directly provide atomic positions for D atoms and analyze the role played by atomic thermal motion by computing the sigma level at the D-atom coordinate in simulated-annealing composite D-OMIT maps. It is shown that 1.65 A resolution RT neutron data for perdeuterated rubredoxin are approximately 8 times more likely overall to provide high-confidence positions for D atoms than 1.1 A resolution X-ray data at 100 K or RT. At or above the 1.0sigma level, the joint X-ray/neutron (XN) structures define 342/378 (90%) and 291/365 (80%) of the D-atom positions for D-rubredoxin and HD-rubredoxin, respectively. The X-ray-only 1.1 A resolution 100 K structures determine only 19/388 (5%) and 8/388 (2%) of the D-atom positions above the 1.0sigma level for D-rubredoxin and HD-rubredoxin, respectively. Furthermore, the improved model obtained from joint XN refinement yielded improved electron-density maps, permitting the location of more D atoms than electron-density maps from models refined against X-ray data only.

Modeling super-resolution SERS using a T-matrix method to elucidate molecule-nanoparticle coupling and the origins of localization errors

NASA Astrophysics Data System (ADS)

Heaps, Charles W.; Schatz, George C.

2017-06-01

A computational method to model diffraction-limited images from super-resolution surface-enhanced Raman scattering microscopy is introduced. Despite significant experimental progress in plasmon-based super-resolution imaging, theoretical predictions of the diffraction limited images remain a challenge. The method is used to calculate localization errors and image intensities for a single spherical gold nanoparticle-molecule system. The light scattering is calculated using a modification of generalized Mie (T-matrix) theory with a point dipole source and diffraction limited images are calculated using vectorial diffraction theory. The calculation produces the multipole expansion for each emitter and the coherent superposition of all fields. Imaging the constituent fields in addition to the total field provides new insight into the strong coupling between the molecule and the nanoparticle. Regardless of whether the molecular dipole moment is oriented parallel or perpendicular to the nanoparticle surface, the anisotropic excitation distorts the center of the nanoparticle as measured by the point spread function by approximately fifty percent of the particle radius toward to the molecule. Inspection of the nanoparticle multipoles reveals that distortion arises from a weak quadrupole resonance interfering with the dipole field in the nanoparticle. When the nanoparticle-molecule fields are in-phase, the distorted nanoparticle field dominates the observed image. When out-of-phase, the nanoparticle and molecule are of comparable intensity and interference between the two emitters dominates the observed image. The method is also applied to different wavelengths and particle radii. At off-resonant wavelengths, the method predicts images closer to the molecule not because of relative intensities but because of greater distortion in the nanoparticle. The method is a promising approach to improving the understanding of plasmon-enhanced super-resolution experiments.

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.

An Introductory Classroom Exercise on Protein Molecular Model Visualization and Detailed Analysis of Protein-Ligand Binding

ERIC Educational Resources Information Center

Poeylaut-Palena, Andres, A.; de los Angeles Laborde, Maria

2013-01-01

A learning module for molecular level analysis of protein structure and ligand/drug interaction through the visualization of X-ray diffraction is presented. Using DeepView as molecular model visualization software, students learn about the general concepts of protein structure. This Biochemistry classroom exercise is designed to be carried out by…

Planar shock reflection on a wedged concave reflector

NASA Astrophysics Data System (ADS)

Yu, Fan-Ming; Sheu, Kuen-Dong

2001-04-01

The investigation of shock reflection and shock diffraction phenomena upon a wedged concave reflector produced by a planar incident shock wave has been done in the shock tube facility of Institute of Aeronautics and Astronautics, National Cheng- Kung University. The experiment proceeds upon three wedged concave reflectors models the upper and lower wedge angles arrangement of them are (50 degrees, 50 degrees) - 35 degrees, 35 degrees) and (50 degrees, 35 degrees), respectively. They were tested at Mach numbers of 1.2 - 1.65 and 2.0. On the first reflector, following the regular reflection on the 50 degree-wedged surface by the incident shock wave, a Mach shock diffraction behavior has been observed as shock moves outward from the apex of the reflector. On the apex of the reflector, it behaviors as a sector of the blast shock moving on a diverging channel. On the shadowgraph pictures it has been observed there exists a pattern of gas dynamics focus upon the second reflector. The Mach reflection from the 35 degree- wedged surface as being generated by the planar incident shock wave, on which the overlapping of the two triple points from both wedged surface offers the focusing mechanism. The shock interference, which proceeds by the Mach shock reflection and the regular shock diffraction from the reflector, generates a very complicate rolling-up of slip lines system. On the third reflector, the mixed shock interference behavior has been observed of which two diffraction shocks from concave 50 degree-wedged surface and 35 degree-wedged surface interfere with each other. The measurement of the peak pressure along a ray from the model apex parallel to incident shock direction indicates that the measured maximum pressure rising is larger near the apex of the reflector. Considering the measured maximum pressure increment due to the reflection shocks indicate that the wave strength upon large apex angle reflector is greater than it is upon small apex angle reflector. However, as considering the measured maximum pressure increment following the diffraction shocks, the results show that due to the focusing process upon (35 degree, 35 degree) reflector, it is of the largest increment.

Determination of Coherency and Rigidity Temperatures in Al-Cu Alloys Using In Situ Neutron Diffraction During Casting

NASA Astrophysics Data System (ADS)

Drezet, Jean-Marie; Mireux, Bastien; Szaraz, Zoltan; Pirling, Thilo

2014-08-01

The rigidity temperature of a solidifying alloy is the temperature at which the solid phase is sufficiently coalesced to transmit tensile stress. It is a major input parameter in numerical modeling of solidification processes as it defines the point at which thermally induced deformations start to generate internal stresses in a casting. This temperature has been determined for an Al-13 wt.% Cu alloy using in situ neutron diffraction during casting in a dog-bone-shaped mold. This setup allows the sample to build up internal stress naturally as its contraction is not possible. The cooling on both sides of the mold induces a hot spot at the middle of the sample that is irradiated by neutrons. Diffraction patterns are recorded every 11 s using a large detector, and the very first change of diffraction angles allows for the determination of the rigidity temperature. We measured rigidity temperatures equal to 557°C and 548°C depending on the cooling rate for grain refined Al-13 wt.% Cu alloys. At a high cooling rate, rigidity is reached during the formation of the eutectic phase. In this case, the solid phase is not sufficiently coalesced to sustain tensile load and thus cannot avoid hot tear formation.

Diagnosis Applications of Non-Crystalline Diffraction of Collagen Fibres: Breast Cancer and Skin Diseases

NASA Astrophysics Data System (ADS)

Costa, M.; Benseny-Cases, N.; Cócera, M.; Teixeira, C. V.; Alsina, M.; Cladera, J.; López, O.; Fernández, M.; Sabés, M.

In previous chapters, the basis of SAXS for the study of biological systems like proteins in solution have been presented. The SAXS patterns of proteins in solution present, in general, broad dependences with the scattering vector, and the interpretation requires a huge component of modelling. In this chapter and in the following one, it is shown how SAXS technique can be used to study biological systems that are partially crystalline and with a large crystalline cells. This is done by analysing the diffraction obtained from these systems at small angles. In this chapter, a new approach to the application of small-angle X-ray scattering (SAXS) for diagnosis using the diffraction pattern of collagen is presented. This chapter shows the development of a new strategy in the preventive diagnosis of breast cancer following changes on collagen from breast connective tissue. SAXS profiles are related to different features in cutaneous preparations and to the supra-molecular arrangement of skin layers (stratum corneum, epidermis and dermis), in order to introduce objective values on the diagnosis of different skin pathologies. Working parameters (size, thickness) and methods (freezing, paraffin embedment) have been established. The results suggest that collagen diffraction patterns could be used as diagnostic indicators; especially for breast cancer and preliminary results obtained with skin collagen are promising too.

Advances in 6d diffraction contrast tomography

NASA Astrophysics Data System (ADS)

Viganò, N.; Ludwig, W.

2018-04-01

The ability to measure 3D orientation fields and to determine grain boundary character plays a key role in understanding many material science processes, including: crack formation and propagation, grain coarsening, and corrosion processes. X-ray diffraction imaging techniques offer the ability to retrieve such information in a non-destructive manner. Among them, Diffraction Contrast Tomography (DCT) is a monochromatic beam, near-field technique, that uses an extended beam and offers fast mapping of 3D sample volumes. It was previously shown that the six-dimensional extension of DCT can be applied to moderately deformed samples (<= 5% total strain), made from materials that exhibit low levels of elastic deformation of the unit cell (<= 1%). In this article, we improved over the previously proposed 6D-DCT reconstruction method, through the introduction of both a more advanced forward model and reconstruction algorithm. The results obtained with the proposed improvements are compared against the reconstructions previously published in [1], using Electron Backscatter Diffraction (EBSD) measurements as a reference. The result was a noticeably higher quality reconstruction of the grain boundary positions and local orientation fields. The achieved reconstruction quality, together with the low acquisition times, render DCT a valuable tool for the stop-motion study of polycrystalline microstructures, evolving as a function of applied strain or thermal annealing treatments, for selected materials.

QCD studies in ep collisions

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

Smith, W.H.

1997-06-01

These lectures describe QCD physics studies over the period 1992--1996 from data taken with collisions of 27 GeV electrons and positrons with 820 GeV protons at the HERA collider at DESY by the two general-purpose detectors H1 and ZEUS. The focus of these lectures is on structure functions and jet production in deep inelastic scattering, photoproduction, and diffraction. The topics covered start with a general introduction to HERA and ep scattering. Structure functions are discussed. This includes the parton model, scaling violation, and the extraction of F{sub 2}, which is used to determine the gluon momentum distribution. Both low andmore » high Q{sup 2} regimes are discussed. The low Q{sup 2} transition from perturbative QCD to soft hadronic physics is examined. Jet production in deep inelastic scattering to measure {alpha}{sub s}, and in photoproduction to study resolved and direct photoproduction, is also presented. This is followed by a discussion of diffraction that begins with a general introduction to diffraction in hadronic collisions and its relation to ep collisions, and moves on to deep inelastic scattering, where the structure of diffractive exchange is studied, and in photoproduction, where dijet production provides insights into the structure of the Pomeron. 95 refs., 39 figs.« less

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.

X-ray nanofocusing by kinoform lenses: A comparative study using different modeling approaches

NASA Astrophysics Data System (ADS)

Yan, Hanfei

2010-02-01

We conduct a comparative study on various kinoform lenses (KLs) for x-ray nanofocusing by using the geometrical theory, the dynamical diffraction theory, and the beam propagation method. This study shows that the geometrical theory becomes invalid to describe the performance of a KL for nanofocusing. The strong edge diffraction effect from individual lens element, which distorts the desired wave field, leads to a reduction in the effective numerical aperture and imposes a limit on how small a focus a KL can achieve. Because this effect is associated with a finite thickness of a lens, larger lens thickness depicts a stronger distortion. We find that a short KL where all lens elements are folded back to a single plane shows an illumination preference: if the illuminating geometry is in favor of the Bragg diffraction for a focusing order, its performance is enhanced and vice versa. We also find that a short KL usually outperforms its long version where all lens elements do not lie in a single plane because the short one suffers less the wave field distortion due to the edge diffraction. Simulation results suggest that for a long KL, an adaptive lens design is needed to correct the wave field distortion in order to achieve a better performance.

Gaussian Finite Element Method for Description of Underwater Sound Diffraction

NASA Astrophysics Data System (ADS)

Huang, Dehua

A new method for solving diffraction problems is presented in this dissertation. It is based on the use of Gaussian diffraction theory. The Rayleigh integral is used to prove the core of Gaussian theory: the diffraction field of a Gaussian is described by a Gaussian function. The parabolic approximation used by previous authors is not necessary to this proof. Comparison of the Gaussian beam expansion and Fourier series expansion reveals that the Gaussian expansion is a more general and more powerful technique. The method combines the Gaussian beam superposition technique (Wen and Breazeale, J. Acoust. Soc. Am. 83, 1752-1756 (1988)) and the Finite element solution to the parabolic equation (Huang, J. Acoust. Soc. Am. 84, 1405-1413 (1988)). Computer modeling shows that the new method is capable of solving for the sound field even in an inhomogeneous medium, whether the source is a Gaussian source or a distributed source. It can be used for horizontally layered interfaces or irregular interfaces. Calculated results are compared with experimental results by use of a recently designed and improved Gaussian transducer in a laboratory water tank. In addition, the power of the Gaussian Finite element method is demonstrated by comparing numerical results with experimental results from use of a piston transducer in a water tank.

Three-dimensional full-field X-ray orientation microscopy

PubMed Central

Viganò, Nicola; Tanguy, Alexandre; Hallais, Simon; Dimanov, Alexandre; Bornert, Michel; Batenburg, Kees Joost; Ludwig, Wolfgang

2016-01-01

A previously introduced mathematical framework for full-field X-ray orientation microscopy is for the first time applied to experimental near-field diffraction data acquired from a polycrystalline sample. Grain by grain tomographic reconstructions using convex optimization and prior knowledge are carried out in a six-dimensional representation of position-orientation space, used for modelling the inverse problem of X-ray orientation imaging. From the 6D reconstruction output we derive 3D orientation maps, which are then assembled into a common sample volume. The obtained 3D orientation map is compared to an EBSD surface map and local misorientations, as well as remaining discrepancies in grain boundary positions are quantified. The new approach replaces the single orientation reconstruction scheme behind X-ray diffraction contrast tomography and extends the applicability of this diffraction imaging technique to material micro-structures exhibiting sub-grains and/or intra-granular orientation spreads of up to a few degrees. As demonstrated on textured sub-regions of the sample, the new framework can be extended to operate on experimental raw data, thereby bypassing the concept of orientation indexation based on diffraction spot peak positions. This new method enables fast, three-dimensional characterization with isotropic spatial resolution, suitable for time-lapse observations of grain microstructures evolving as a function of applied strain or temperature. PMID:26868303

Angle-resolved PED and AED calculations for different structures of the diamond C(111) surface

NASA Astrophysics Data System (ADS)

Niebergall, L.; Rennert, P.; Chassé, A.; Kucherenko, Yu

1998-05-01

Angle-resolved (AR) photoelectron diffraction (PED) spectra for electrons excited from the C 1s core state and angle-resolved KVV Auger electron diffraction (AED) spectra are calculated for the Pandey and the Tsai stucture models of diamond C(111) which extend previous investigations of the ideal structure. It is shown how to decide on the structure model by comparing PE spectra for different directions and by comparing PED and AED spectra. Calculations have been performed by evaluating the scattering path operator for a finite cluster in a curved-wave approximation. The different matrix elements for the photoelectron excitation and for the Auger process, respectively, are included. It is shown that the PED intensities are very sensitive to the surface reconstruction for polar angles in the range of 80°. In the AED intensities, polar scans in the plane perpendicular to the chain direction can be considered.

SMA texture and reorientation: simulations and neutron diffraction studies

NASA Astrophysics Data System (ADS)

Gao, Xiujie; Brown, Donald W.; Brinson, L. Catherine

2005-05-01

With increased usage of shape memory alloys (SMA) for applications in various fields, it is important to understand how the material behavior is affected by factors such as texture, stress state and loading history, especially for complex multiaxial loading states. Using the in-situ neutron diffraction loading facility (SMARTS diffractometer) and ex situ inverse pole figure measurement facility (HIPPO diffractometer) at the Los Alamos Neutron Science Center (LANCE), the macroscopic mechanical behavior and texture evolution of Nickel-Titanium (Nitinol) SMAs under sequential compression in alternating directions were studied. The simplified multivariant model developed at Northwestern University was then used to simulate the macroscopic behavior and the microstructural change of Nitinol under this sequential loading. Pole figures were obtained via post-processing of the multivariant results for volume fraction evolution and compared quantitatively well to the experimental results. The experimental results can also be used to test or verify other SMA constitutive models.

Application of vibrational spectroscopy, thermal analyses and X-ray diffraction in the rapid evaluation of the stability in solid-state of ranitidine, famotidine and cimetidine.

PubMed

Jamrógiewicz, Marzena; Ciesielski, Aleksander

2015-03-25

This paper reports the study on applicability of Fourier transform infrared (FTIR), near-infrared (NIR) and Raman spectroscopy, differential scanning calorimetry (DSC) and X-ray diffraction (XRD) for the estimation of the chemical stability and photostability of histamine H2-receptor antagonist substances. Ranitidine hydrochloride (RAN), famotidine (FAM) and cimetidine (CIM) were tested and differences in sensitivity were measured via soft independence modeling of class analogies (Simca) model. The low values of variations for FAM and CIM and high variations obtained for RAN using FTIR and NIR techniques indicated that these methods were suitable and applicable to classify the degradation of RAN. Examined methods are recommendable in the first technological stage of drug production, and the preclinical and clinical development of pharmaceuticals or their quality control. Copyright © 2015 Elsevier B.V. All rights reserved.

Research of the aberrations of human eyes with accommodation based on eye model

NASA Astrophysics Data System (ADS)

Quan, Wei; Wang, Feng-lin; Wang, Zhao-qi

2011-06-01

The variation of the wavefront aberration with accommodation was investigated based on the eye model of Gullstrand-Le Grand. The anterior lens radius was optimized at different accommodation to focus the image at the retina, and the RMS and PV wave-front error of human eye were compared at different accommodation. The PV value of wavefront aberration from 0.718 waves increases gradually to 0.904 waves and RMS value from 0.21 waves to 0.26 waves when accommodative stimuli varies from 0 to - 5 diopters. The change of PV value is 0.186 waves which is less than the Rayleigh diffraction limit λ/4, and the change of RMS is 0.05 which under Marechal diffraction limit λ/14. Therefore, the change of the wavefront aberration caused accommodation can be ignored when wavefront aberrations in the human eye are corrected with surgery or wearing glasses.

Design of a multi-spectral imager built using the compressive sensing single-pixel camera architecture

NASA Astrophysics Data System (ADS)

McMackin, Lenore; Herman, Matthew A.; Weston, Tyler

2016-02-01

We present the design of a multi-spectral imager built using the architecture of the single-pixel camera. The architecture is enabled by the novel sampling theory of compressive sensing implemented optically using the Texas Instruments DLP™ micro-mirror array. The array not only implements spatial modulation necessary for compressive imaging but also provides unique diffractive spectral features that result in a multi-spectral, high-spatial resolution imager design. The new camera design provides multi-spectral imagery in a wavelength range that extends from the visible to the shortwave infrared without reduction in spatial resolution. In addition to the compressive imaging spectrometer design, we present a diffractive model of the architecture that allows us to predict a variety of detailed functional spatial and spectral design features. We present modeling results, architectural design and experimental results that prove the concept.

Automatic protein structure solution from weak X-ray data

NASA Astrophysics Data System (ADS)

Skubák, Pavol; Pannu, Navraj S.

2013-11-01

Determining new protein structures from X-ray diffraction data at low resolution or with a weak anomalous signal is a difficult and often an impossible task. Here we propose a multivariate algorithm that simultaneously combines the structure determination steps. In tests on over 140 real data sets from the protein data bank, we show that this combined approach can automatically build models where current algorithms fail, including an anisotropically diffracting 3.88 Å RNA polymerase II data set. The method seamlessly automates the process, is ideal for non-specialists and provides a mathematical framework for successfully combining various sources of information in image processing.

Design and fabrication of continuous-profile diffractive micro-optical elements as a beam splitter.

PubMed

Feng, Di; Yan, Yingbai; Jin, Guofan; Fan, Shoushan

2004-10-10

An optimization algorithm that combines a rigorous electromagnetic computation model with an effective iterative method is utilized to design diffractive micro-optical elements that exhibit fast convergence and better design quality. The design example is a two-dimensional 1-to-2 beam splitter that can symmetrically generate two focal lines separated by 80 microm at the observation plane with a small angle separation of +/- 16 degrees. Experimental results are presented for an element with continuous profiles fabricated into a monocrystalline silicon substrate that has a width of 160 microm and a focal length of 140 microm at a free-space wavelength of 10.6 microm.

Real-time in situ nanoclustering during initial stages of artificial aging of Al-Cu alloys

NASA Astrophysics Data System (ADS)

Zatsepin, Nadia A.; Dilanian, Ruben A.; Nikulin, Andrei Y.; Gao, Xiang; Muddle, Barry C.; Matveev, Victor N.; Sakata, Osami

2010-01-01

We report an experimental demonstration of real-time in situ x-ray diffraction investigations of clustering and dynamic strain in early stages of nanoparticle growth in Al-Cu alloys. Simulations involving a simplified model of local strain are well correlated with the x-ray diffraction data, suggesting a redistribution of point defects and the formation of nanoscale clusters in the bulk material. A modal, representative nanoparticle size is determined subsequent to the final stage of artificial aging. Such investigations are imperative for the understanding, and ultimately the control, of nanoparticle nucleation and growth in this technologically important alloy.

Effect diffraction on a viewed object has on improvement of object optical image quality in a turbulent medium

NASA Astrophysics Data System (ADS)

Banakh, Viktor A.; Sazanovich, Valentina M.; Tsvik, Ruvim S.

1997-09-01

The influence of diffraction on the object, coherently illuminated and viewed through a random medium from the same point, on the image quality betterment caused by the counter wave correlation is studied experimentally. The measurements were carried out with the use of setup modeling artificial convective turbulence. It is shown that in the case of spatially limited reflector with the Fresnel number of the reflector surface radius r ranging from 3 to 12 the contribution of the counter wave correlation into image intensity distribution is maximal as compared with the point objects (r U.

Transmission electron diffraction determination of the Ge(001)-(2 × 1) surface structure

NASA Astrophysics Data System (ADS)

Collazo-Davila, C.; Grozea, D.; Landree, E.; Marks, L. D.

1997-04-01

The lateral displacements in the Ge(001)-(2 × 1) surface reconstruction have been determined using transmission electron diffraction (TED). The best-fit model includes displacements extending six layers into the bulk. The atomic positions found agree with X-ray studies to within a few hundredths of an ångström. With the positions determined so precisely, it is suggested that the Ge(001)-(2 × 1) surface can now serve as a standard for comparison with theoretical surface structure calculations. The results from the currently available theoretical studies on the surface are compared with the experimentally determined structure.

Crystallization and X-ray diffraction of crystals formed in water-plasticized amorphous lactose.

PubMed

Jouppila, K; Kansikas, J; Roos, Y H

1998-01-01

Effects of storage time and relative humidity on crystallization and crystal forms produced from amorphous lactose were investigated. Crystallization was observed from time-dependent loss of sorbed water and increasing intensities of peaks in X-ray diffraction patterns. The rate of crystallization increased with increasing storage relative humidity. Lactose crystallized mainly as alpha-lactose monohydrate and anhydrous crystals with alpha- and beta-lactose in a molar ratio of 5:3. The results suggested that the crystal form was defined by the early nucleation process. The crystallization data are important in modeling of crystallization phenomena and prediction of stability of lactose-containing food and pharmaceutical materials.

A surface impedance-based three-channel acoustic metasurface retroreflector

NASA Astrophysics Data System (ADS)

Shen, Chen; Díaz-Rubio, Ana; Li, Junfei; Cummer, Steven A.

2018-04-01

We propose the design and measurement of an acoustic metasurface retroreflector that works at three discrete incident angles. An impedance model is developed such that for acoustic waves impinging at -60°, the reflected wave is defined by the surface impedance of the metasurface, which is realized by a periodic grating. At 0° and 60°, the retroreflection condition can be fulfilled by the diffraction of the surface. The thickness of the metasurface is about half of the operating wavelength and the retroreflector functions without parasitic diffraction associated with conventional gradient-index metasurfaces. Such highly efficient and compact retroreflectors open up possibilities in metamaterial-based acoustic sensing and communications.

Statistical Nature of Atomic Disorder in Irradiated Crystals.

PubMed

Boulle, A; Debelle, A

2016-06-17

Atomic disorder in irradiated materials is investigated by means of x-ray diffraction, using cubic SiC single crystals as a model material. It is shown that, besides the determination of depth-resolved strain and damage profiles, x-ray diffraction can be efficiently used to determine the probability density function (PDF) of the atomic displacements within the crystal. This task is achieved by analyzing the diffraction-order dependence of the damage profiles. We thereby demonstrate that atomic displacements undergo Lévy flights, with a displacement PDF exhibiting heavy tails [with a tail index in the γ=0.73-0.37 range, i.e., far from the commonly assumed Gaussian case (γ=2)]. It is further demonstrated that these heavy tails are crucial to account for the amorphization kinetics in SiC. From the retrieved displacement PDFs we introduce a dimensionless parameter f_{D}^{XRD} to quantify the disordering. f_{D}^{XRD} is found to be consistent with both independent measurements using ion channeling and with molecular dynamics calculations.