Lattice and Peak Profile Parameters in GIXD Technique

2007 ◽  
Vol 130 ◽  
pp. 281-286 ◽  
Author(s):  
Tomasz Goryczka ◽  
Grzegorz Dercz ◽  
Lucjan Pająk ◽  
Eugeniusz Łągiewka
Keyword(s):  
Structural Parameters ◽  
Incident Beam ◽  
Half Width ◽  
Diffraction Line ◽  
Beam Angle ◽  
X Ray Diffraction ◽  
Parallel Beam ◽  
X Ray ◽  
Diffraction Patterns ◽  
Α Angle

Grazing incident X-ray diffraction technique was applied to determine the influence of incident beam angle (α angle) on structural parameters as well as peak profile. X-ray diffraction patterns were registered in asymmetrical geometry, in which a parallel beam was formed by Soller and divergence slits. Lowering of the α angle results in accuracy decrease of lattice parameters as well as in significant broadening of a half-width of X-ray diffraction line.

Simulations of X-ray diffraction of shock-compressed single-crystal tantalum with synchrotron undulator sources

2018 ◽  
Vol 25 (3) ◽  
pp. 748-756 ◽  
Author(s):  
M. X. Tang ◽  
Y. Y. Zhang ◽  
J. C. E ◽  
S. N. Luo
Keyword(s):  
Single Crystal ◽  
Large Scale ◽  
Incident Beam ◽  
Wave Structure ◽  
X Ray Diffraction ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Diffraction Patterns ◽  
Case Transmission ◽  
Dynamics Simulations

Polychromatic synchrotron undulator X-ray sources are useful for ultrafast single-crystal diffraction under shock compression. Here, simulations of X-ray diffraction of shock-compressed single-crystal tantalum with realistic undulator sources are reported, based on large-scale molecular dynamics simulations. Purely elastic deformation, elastic–plastic two-wave structure, and severe plastic deformation under different impact velocities are explored, as well as an edge release case. Transmission-mode diffraction simulations consider crystallographic orientation, loading direction, incident beam direction, X-ray spectrum bandwidth and realistic detector size. Diffraction patterns and reciprocal space nodes are obtained from atomic configurations for different loading (elastic and plastic) and detection conditions, and interpretation of the diffraction patterns is discussed.

Statistical measures of spottiness in diffraction rings

2013 ◽  
Vol 47 (1) ◽  
pp. 166-172 ◽  
Author(s):  
Bridget Ingham
Keyword(s):  
Carbon Dioxide ◽  
Size Distribution ◽  
Intensity Variation ◽  
Incident Beam ◽  
Mean Square ◽  
X Ray Diffraction ◽  
X Ray ◽  
Statistical Measures ◽  
Diffraction Patterns

Spotty diffraction rings arise when the size distribution of crystallites illuminated by the incident beam includes crystallites that are large compared with the size of the beam. In this article, several statistical measures are used in conjunction to quantify spottiness and relate it to a crystallite size distribution: the number of peaks, the normalized root mean square intensity variation and the fractal dimension. These are demonstrated by way of example using synchrotron X-ray diffraction patterns collected duringin situcorrosion of mild steel in carbon dioxide-saturated aqueous brine.

Application of a single-reflection collimating multilayer optic for X-ray diffraction experiments employing parallel-beam geometry

2008 ◽  
Vol 41 (1) ◽  
pp. 124-133 ◽  
Author(s):  
M. Wohlschlögel ◽  
T. U. Schülli ◽  
B. Lantz ◽  
U. Welzel
Keyword(s):  
Incident Beam ◽  
Grazing Incidence ◽  
Photon Flux ◽  
Data Sets ◽  
Parallel Beam ◽  
X Ray ◽  
Beam Focusing ◽  
Beam Geometry ◽  
Parallel Beam Geometry ◽  
Diffraction Patterns

Instrumental aberrations of a parallel-beam diffractometer equipped with a rotating anode X-ray source, a single-reflection collimating multilayer optic and a parallel-plate collimator in front of the detector have been investigated on the basis of standard measurements (i.e.employing stress- and texture-free isotropic powder specimens exhibiting small or negligible structural diffraction line broadening). It has been shown that a defocusing correction, which is a major instrumental aberration for diffraction patterns collected with divergent-beam (focusing) geometries, is unnecessary for this diffractometer. The performance of the diffractometer equipped with the single-reflection collimating multilayer optic (single-reflection mirror) is compared with the performance of the diffractometer equipped with a Kirkpatrick–Baez optic (cross-coupled Göbel mirror) on the basis of experimental standard measurements and ray-tracing calculations. The results indicate that the use of the single-reflection mirror provides a significant gain in photon flux and brilliance. A high photon flux, high brilliance and minimal divergence of the incident beam make the setup based on the single-reflection mirror particularly suitable for grazing-incidence diffraction, and thus for the investigation of very thin films (yielding low diffracted intensities) and of stress and texture (requiring the acquisition of large measured data sets, corresponding to the variation of the orientation of the diffraction vector with respect to the specimen frame of reference). A comparative discussion of primary optics which can be used to realise parallel-beam geometry shows the range of possible applications of parallel-beam diffractometers and indicates the virtues and disadvantages of the different optics.

Micro X-ray diffraction on capillary powder samples: a novel and effective technique for overcoming preferred orientation

2001 ◽  
Vol 34 (5) ◽  
pp. 663-665 ◽  
Author(s):  
P. Bergese ◽  
E. Bontempi ◽  
I. Colombo ◽  
L. E. Depero
Keyword(s):  
Structural Parameters ◽  
Preferred Orientation ◽  
X Ray Diffraction ◽  
Rapid Preparation ◽  
X Ray ◽  
Polymeric Carriers ◽  
Powder Samples ◽  
Promising Solution ◽  
Diffraction Patterns ◽  
Analytical Approaches

In past years, both experimental and analytical approaches have been developed for eliminating preferred orientation effects on powder X-ray diffraction patterns. The state of the art does not allow one to face the problem without difficult sample treatments, mechanical randomization, pole-figure study or pattern fitting based on the Rietveld approach. These methods are time consuming or need the knowledge of all the structural parameters, and, moreover, must be managed by specialized operators. Besides, none of the above techniques can be applied to powder samples of drugs loaded into polymeric carriers, the diffraction patterns of which present a structured amorphous halo from which the crystalline drug peaks rise up. In this paper, it is shown that micro X-ray diffraction on capillary powder samples, combined with a two-dimensional detector, is a promising solution to preferred orientation problems, since it provides easy and rapid preparation of randomly oriented powder samples, fast measurements (acquisition times of a few minutes) and correct powder diffraction patterns.

scholarly journals An oscillatory variation of the half-width of X-ray diffraction-line profiles with fatigue cycling

1986 ◽  
Vol 20 (12) ◽  
pp. 1767-1770 ◽  
Author(s):  
Kalyani Vijayan ◽  
A. Mani ◽  
C. Balasingh ◽  
A.K. Singh
Keyword(s):  
Half Width ◽  
Diffraction Line ◽  
Line Profiles ◽  
X Ray Diffraction ◽  
Fatigue Cycling ◽  
X Ray

scholarly journals Variations to Spin Crossover in [FexZn(1−x)(Me1,3bpp)2(ClO4)2] molecular alloys examined by Magnetometry and Single Crystal X-Ray Diffraction

2021 ◽  
Author(s):  
Rosa Diego ◽  
Olivier Roubeau ◽  
Guillem Aromí
Keyword(s):  
Single Crystal ◽  
Spin Crossover ◽  
Structural Parameters ◽  
Structural Data ◽  
X Ray Diffraction ◽  
Chemical Pressure ◽  
X Ray ◽  
Diffraction Patterns ◽  
Gradual Variation ◽  
Composition Changes

Spin crossover (SCO) active solid solutions with formula [FexZn1-x(Me1,3bpp)2](ClO4)2 (x = 0.10, 0.15, 0.22, 0.33, 0.41, 0.48, 0.56 and 0.64, Me1,3bpp is a bis-pyrazolylpyridine) and the complex [Zn(Me1,3bpp)2](ClO4)2 have been prepared and characterized by single crystal X-ray diffraction. The structural data and the powder diffraction patterns of all the compounds have been compared with the reported isostructural molecular crystal [Fe(Me1,3bpp)2](ClO4)2. Increasing amounts of Zn diminishes monotonically the cooperativity of the SCO of the parent Fe(II) complex (T1/2=183 K) and cause a decrease of T1/2 in line with the negative chemical pressure exerted by the Zn(II) complexes on the Fe(II) lattice. The gradual variation of the magnetic properties as the composition changes are paralleled by the evolution of the structural parameters at the molecular, intermolecular and crystal lattice scales. Thermal trapping of a portion of the Fe(II) centers of these alloys by quenching the crystals to 2 K unveils that, upon warming, the temperature of relaxation of the metastable states is almost constant for all compositions.

High-precision parallel-beam X-ray system for high-temperature diffraction studies

2002 ◽  
Vol 17 (3) ◽  
pp. 173-177 ◽  
Author(s):  
Toru Mitsunaga ◽  
Mari Saigo ◽  
Go Fujinawa
Keyword(s):  
High Temperature ◽  
Room Temperature ◽  
Characteristic Temperature ◽  
Structural Phase ◽  
Incident Beam ◽  
X Ray Diffraction ◽  
Parallel Beam ◽  
X Ray ◽  
Multilayer Mirror ◽  
Thermal Expansion Coefficients

A recently developed Rigaku parallel-beam X-ray diffraction system equipped with a parabolic graded-multilayer mirror in the incident beam and a parallel-slits analyzer in the diffracted beam was used for precision high-temperature diffraction studies. The lattice parameters a and c of α-Al2O3 at room temperature and up to 1473 K were determined with precision in the range of 0.6–7.3×10−5. The thermal expansion coefficients for a and c agreed with literature values to better than 3%. The system was used successfully also to determine the Debye characteristic temperature of Si and to study structural phase transition of LaCoO3 from rhombohedral at room temperature to cubic at 1700 K.

scholarly journals Application of Single and Dual Multilayer Optics for Powder X-Ray Diffraction

2008 ◽  
Vol 2008 ◽  
pp. 1-9
Author(s):  
Scott T. Misture
Keyword(s):  
Thin Film ◽  
Parallel Plate ◽  
Gaussian Function ◽  
Incident Beam ◽  
X Ray Diffraction ◽  
Acceptance Angle ◽  
Parallel Beam ◽  
X Ray ◽  
Fundamental Parameters ◽  
Analyzer Crystal

The performance of parallel beam multilayer optics, including a parabolic multilayer Osmic MaxFlux GO-13N and a flat custom multilayer, was evaluated experimentally and compared to Bragg-Brentano and traditional ‘‘parallel beam’’ or ‘‘thin film’’ optical geometries. A novel arrangement of a parabolic multilayer in the incident beam with a flat multilayer in the diffracted beam functioning as an analyzer crystal was proven effective for powder diffraction applications. The dual-optic configuration improves resolution while eliminating sample displacement and transparency errors as expected for a configuration with equatorial divergence below 100 arcseconds. Fundamental parameters fitting showed that the parabolic multilayer can be accurately modeled using a constant Gaussian function, while a long parallel-plate soller collimator requires a constant hat function. No additional convolutions are necessary for the diffracted-beam flat multilayer because of the lower acceptance angle.

The determination of crystal size and disorder from the X-ray diffraction photograph of polymer fibres. 2. Modelling intensity profiles

1991 ◽  
Vol 24 (6) ◽  
pp. 1051-1059 ◽  
Author(s):  
I. H. Hall ◽  
R. Somashekar
Keyword(s):  
Structural Parameters ◽  
Intensity Profile ◽  
Model Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fourier Cosine ◽  
Lattice Disorder ◽  
Diffraction Photograph ◽  
Diffraction Patterns ◽  
Experimental Values

The intensity profile of the X-ray reflection from a crystalline material is related to the lattice disorder and the distribution of crystal sizes through its Fourier cosine coefficients. However, existing methods of obtaining these structural parameters from the coefficients require more than one order of reflection and this is seldom available with polymer fibres. They also rely heavily on the low-order harmonics which are those determined with least accuracy. The development and testing of a method which overcomes this weakness and which is suitable for use with a single order is described. The coefficients are calculated for a model with paracrystalline disorder and an assumed distribution of crystal sizes and the parameters describing this model are refined to minimize the discrepancy between the calculated and experimental values of the coefficients. Provided the distribution of lengths is asymmetric this discrepancy is no greater than would be expected from experimental error and so the assumed model cannot be rejected on the evidence available. Since a range of model parameters all gave equally good agreement with experiment, it was not possible with a single order to obtain a well defined set of values. Diffraction patterns displaying two orders had been chosen and results from the second order were consistent with the first, only a narrow range satisfying both simultaneously. The method was further developed by calculating the intensity profile from the harmonics and using this in the refinement. There was no advantage over using harmonics; indeed, on occasions the refinement algorithm was unstable producing unreliable results.

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