Search Results - "diffraction pattern simulation"

High-performance powder diffraction pattern simulation for large-scale atomistic models via full-precision pair distribution function computation by Leonardi, Alberto, Bish, David L.

“…A new full‐precision algorithm to solve the Debye scattering equation has been developed for high‐performance computing of powder diffraction line profiles…”
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Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances by Zhang, Yan, Inouye, Hideyo, Crowley, Michael, Yu, Leiming, Kaeli, David, Makowski, Lee

“…Intensity simulation of X‐ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical…”
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Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances by Zhang, Yan, Inouye, Hideyo, Crowley, Michael, Yu, Leiming, Kaeli, David, Makowski, Lee

“…Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical…”
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UnwarpCalculator: a utility to estimate intensity distribution in reciprocal space for an arbitrary 3D set of atoms by Zakharov, Boris A.

“…UnwarpCalculator is a command‐line utility developed to calculate intensity distribution in reciprocal space. The program uses CIF syntax input files and can…”
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X-Ray Diffraction Pattern Simulation for Thermally Treated [Zn–Al–Cl] Layered Double Hydroxide by Ennadi, A., Legrouri, A., De Roy, A., Besse, J.P.

“…Thermal analyses and X-ray diffraction (XRD) were combined with refinement and simulation of the XRD patterns in order to elucidate the evolution of the atom…”
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Simulation of SAXS patterns from oriented lamellar structures and their elliptical trajectories by Grubb, David T., Kennedy, W. Joshua, Koerner, Hilmar, Murthy, N. Sanjeeva

“…Small-angle X-ray Scattering (SAXS) patterns are useful for studying the organization of crystalline and amorphous regions that make up a semi-crystalline…”
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Thermal evolution of Mg-Al and Ni-Al layered double hydroxides: the structure of the dehydrated phase by Cherepanova, Svetlana, Leont'eva, Natalya, Drozdov, Vladimir, Doronin, Vladimir

“…Simulation of X‐ray diffraction patterns on the basis of the models of one‐dimensional disordered crystals was used to investigate the structure of the…”
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Diffraction-Based Multiscale Residual Strain Measurements by Pai, Namit, Manda, Sanjay, Sudhalkar, Bhargav, Syphus, Bethany, Fullwood, David, de Kloe, René, Wright, Stuart, Patra, Anirban, Samajdar, Indradev

“…Modern analytical tools, from microfocus X-ray diffraction (XRD) to electron microscopy-based microtexture measurements, offer exciting possibilities of…”
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Study of cellulose hierarchical architecture by x-ray scattering and diffraction pattern simulation by Zhang, Yan

“…X-ray scattering is used to study the cellulose hierarchical architecture in native and chemical pretreated maize in three length-scales. USAXS shows that…”
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Precipitate Crystal Structure Determination in Melt Spun Mg-1.5wt%Ca-6wt%Zn Alloy by Jardim, Paula M., Solórzano, Guillermo, Sande, John B. Vander

“…A melt-spun Mg-1.5%wtCa-6wt%Zn alloy was analyzed by means of transmission electron microscopy, energy dispersive X-ray spectroscopy, and scanning transmission…”
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The Al-Mn decagonal phase Part 3. Diffraction pattern simulation based on a new index scheme by Choy, T. C., Fitz Gerald, J. D., Kalloniatis, A. C.

“…Abstract A proposal to abandon the current sophisticated index scheme of the Al-Mn decagonal phase has recently been advanced (Fitz Gerald, Withers, Stewart…”
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Tools for Electron Diffraction Pattern Simulation for the Powder Diffraction File by Reid, Joel, Crane, David, Blanton, Justin, Crowder, Cyrus, Kabekkodu, Soorya, Fawcett, Tim

“…Since the creation of the Joint Committee on Powder Diffraction Standards (JCPDS) over sixty years ago, the Powder Diffraction File (PDF) has been the key…”
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Computational super-resolution phase retrieval from multiple phase-coded diffraction patterns: simulation study and experiments by Katkovnik, Vladimir, Shevkunov, Igor, Petrov, Nikolay V., Egiazarian, Karen

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Ultrafast electron diffraction pattern simulations using GPU technology. Applications to lattice vibrations by Eggeman, A.S., London, A., Midgley, P.A.

“… Here we show how GPUs can greatly increase the speed of electron diffraction pattern simulations by the implementation of a novel method to generate the phase grating used in multislice calculations…”
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New zeolite-like RUB-5 and its related hydrous layer silicate RUB-6 structurally characterized by electron microscopy by Krysiak, Yaşar, Marler, Bernd, Barton, Bastian, Plana-Ruiz, Sergi, Gies, Hermann, Neder, Reinhard B., Kolb, Ute

“… tomography, disorder modelling and diffraction pattern simulation. By applying these methods, it was possible to determine the so far unknown structures of the hydrous layer silicate RUB-6 and the related zeolite-like material RUB-5…”
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CrysX: crystallographic tools for the Android platform by Sharma, Manas, Mishra, Debabrata

“… Various tasks including modelling of structures for density functional theory calculations, diffraction pattern simulation and analysis, structure analysis, and calculation of equilibrium energy…”
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Advances in TEM orientation microscopy by combination of dark-field conical scanning and improved image matching by Wu, Guilin, Zaefferer, Stefan

“…A new approach to automatic TEM‐based orientation microscopy is presented, which is based on a combination of the techniques of dark-field conical scanning and improved image matching, and a diffraction pattern simulation method…”
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Rare-earth oxides with fluorite-related structures: their systematic investigation using HREM images, image simulations and electron diffraction pattern simulations by López-Cartes, C, Pérez-Omil, J.A, Pintado, J.M, Calvino, J.J, Kang, Z.C, Eyring, L

“…A complete set of non-equivalent kinematic electron diffraction patterns corresponding to the main zone axis orientations, 〈1 0 0〉 F, 〈1 1 0〉 F, 〈1 1 1〉 F and…”
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Solution-processed, cost-effective synthesis of MOF-199 and its application to aqueous rechargeable aluminum-ion pouch cell battery by Girawale, Swapnil S., Nilegave, Dhanaraj S., Shaikh, Gulistan Y., Nagane, Dhiraj, Sahu, Shrishreshtha A., Newaskar, Shivkumar R., Kore, Kiran B., Jadhav, Vijay, Funde, Adinath M., Pathak, Anagha

“… The structure is determined by X-ray diffraction pattern simulation, and the X-ray diffraction pattern affirms the tetragonal MOF-199…”
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Ordering of point defects in VPO precursors: Effect on doping and catalyst performance by Delimitis, Andreas

“… and diffraction pattern simulation. Experimental patterns reveal the systematic existence of kinematically forbidden reflections that are attributed to vacant lattice sites in the VOHPO…”
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