JCPDS—International Centre for Diffraction Data round robin study of silver behenate. A possible low-angle X-ray diffraction calibration standard

A task group of the JCPDS—International Center for Diffraction Data (ICDD) was established with the charge of investigating the use of silver behenate, CH3(CH2)20COO·Ag, as a possible low-angle calibration standard for powder diffraction applications. Utilizing several data collection and analysis techniques, long-period spacing (d001) values with a range of 58.219–58.480 Å were obtained. Using the same collected data and one data analysis refinement calculation method resulted in dm values with a range of 58.303–58.425 Å. Data collected using a silicon internal standard and the same singular data analysis calculation method provided d001 values with a range of 58.363–58.381 Å.

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

Acta Crystallographica Section D Structural Biology ◽

10.1107/s205979831700969x ◽

2017 ◽

Vol 73 (9) ◽

pp. 729-737 ◽

Cited By ~ 5

Author(s):

Andrea Thorn ◽

James Parkhurst ◽

Paul Emsley ◽

Robert A. Nicholls ◽

Melanie Vollmar ◽

...

Keyword(s):

Data Analysis ◽

Diffraction Data ◽

Software Tool ◽

Data Conversion ◽

Data Sets ◽

X Ray Diffraction ◽

X Ray ◽

Pixel Detectors ◽

Graphical Tool ◽

Data Acquisition And Processing

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 howAUSPEXcan 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 byAUSPEX.

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D-67 High-Resolution X-ray Diffraction Data Analysis From The Partly Relaxed Semiconductor Structures

Powder Diffraction ◽

10.1154/1.3176000 ◽

2009 ◽

Vol 24 (2) ◽

pp. 171-171

Author(s):

A. Ulyanenkov ◽

A. Benediktovitch ◽

I. Feranchuk ◽

B. He ◽

H. Ress

Keyword(s):

Data Analysis ◽

High Resolution ◽

Diffraction Data ◽

X Ray Diffraction ◽

X Ray ◽

Semiconductor Structures

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JCPDS-lnternational Centre for Diffraction Data Low-Angle Powder Diffraction Study of Silver Behenate

Advances in X-ray Analysis ◽

10.1154/s0376030800017699 ◽

1994 ◽

Vol 38 ◽

pp. 99-105

Author(s):

T. Blanton ◽

T. Huang ◽

H. Toraya ◽

C. Hubbard ◽

S. Robie ◽

...

Keyword(s):

Data Analysis ◽

Data Collection ◽

Diffraction Data ◽

Calculation Method ◽

Full Range ◽

Internal Standard ◽

Average Crystallite Size ◽

Long Period ◽

Diffraction Peaks ◽

Characterization Of Materials

Abstract As a result of interest in the characterization of materials with large d-spacings and layer periodicities, it has become necessary to develop a low-angle diffraction material which has welldefined diffraction peaks down to very small 2θ angles. The use of silver behenate, CH3(CH2)20COO-Ag, was introduced by one of the authors (TB) at the 1991 International Centre for Diffraction Data (ICDD) Annual Meeting and was shown to have a set of well-defined (001) diffraction peaks down to 1.5° 2θ when using CuKα radiation. The silver behenate diffraction peaks were observed to be slightly asymmetric with relatively long tails at the low angle side of the peaks. The average crystallite size along the c-axis was estimated using the Scherrer equation and was found to be 900 Å. A task group of the JCPDS-ICJDD Data Collection and Analysis Subcommittee was established with the charge of investigating the use of silver behenate as a possible low-angle calibration material for diffraction applications. Utilizing several data collection and data analysis techniques, d001 long-period spacings in the range of 58.219-58.480 Å were obtained. Using the same collected data and one data analysis refinement calculation method resulted in long-period spacing with a range of 58.303-58.425 Å. Data collected using a silicon internal standard and the same singular data analysis calculation method provided d001 values with a range of 58.363-58.381 Å. The formation of a full-range 2θ diffraction sample was also investigated. Silver behenate and inorganic powders were mixed with an epoxy binder to form a permanent sample which provides diffraction peaks over the entire 2θ range of a powder diffractometer.

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Effect of Polyaniline on Structural and Optical Characteristics of Fe3O4 and TiO2 Nanoparticles

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.851.9 ◽

2020 ◽

Vol 851 ◽

pp. 9-15

Author(s):

Ahmad Taufiq ◽

M.Sofiyudin Nuroni ◽

Nurul Hidayat ◽

ST.Ulfawanti Intan Subadra ◽

Sunaryono ◽

...

Keyword(s):

Crystal Structure ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Data Analysis ◽

Diffraction Data ◽

Functional Group ◽

Bandgap Energy ◽

X Ray Diffraction ◽

Visible Spectroscopy ◽

X Ray

In this work, Fe3O4 nanoparticles (NPs) were synthesized using coprecipitation method and TiO2 NPs were synthesized using sonication method. Fe3O4/polyaniline and TiO2/polyaniline nanocomposites (NCs) were synthesized using polymerization methods. The samples were characterized by X-ray diffractometer, Fourier-transform infrared spectroscopy, and ultraviolet-visible spectroscopy. The results of X-ray diffraction data analysis presented that polyaniline decreased the crystallinity of Fe3O4 and TiO2 NPs. However, the crystal structure of Fe3O4 and TiO2 NPs did not change, which successively formed the cubic spinel and the tetragonal anatase phases. Furthermore, the functional groups of Ti-O-Ti and Fe-O were detected in the wavenumber ranges of 620-580 cm-1 and 410-520 cm-1, respectively. The presence of polyaniline was also detected by the emergence of a functional group of polyaniline which also showed that there was an interaction of Fe3O4 and TiO2 NPs with polyaniline. Meanwhile, the results of UV-Vis data analysis showed that the addition of polyaniline decreased the bandgap energy of Fe3O4 and TiO2 NPs significantly from 2.186 to 2.174 eV and from 3.374 to 3.320 eV, respectively.

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