Improved Kematical X-Ray Rocking Cjrve Analyses

1990 ◽  
Vol 208 ◽  
Author(s):  
H. M. Kim ◽  
C. R. Wie
Keyword(s):  
Boundary Condition ◽  
Diffraction Theory ◽  
X Ray Diffraction ◽  
Device Structure ◽  
X Ray ◽  
Superlattice Peak ◽  
Kinematical Model ◽  
Shift Effect ◽  
Strained Quantum Well ◽  
Good Agreement

ABSTRACTA new boundary condition is used in the kinematical x-ray diffraction model analysis of rocking curves. The boundary condition is the dynamical reflection amplitude instead of the previously used dynamical intensity for the substrate. It is shown that this boundary condition properly accounts for the angular shift effect in the Bragg peak profile of very thin epitaxial layers and in the 0th-order superlattice peak. We present experimental and simulated rocking curves for various samples. The simulation was performed by using the dynamical diffraction theory, the kinematical model with the new amplitude boundary condition, and the kinematical model with the old intensity boundary condition. We also analyzed the strained resonant tunneling device structure and single strained quantum well samples by x-ray interference technique. Our x-ray interference results showed a good agreement with the nominal values for both experimental and simulated rocking curves.

scholarly journals Takagi–Taupin dynamical X-ray diffraction simulations of asymmetric X-ray diffraction from crystals: the effects of surface undulations

2020 ◽  
Vol 53 (3) ◽  
pp. 793-799 ◽  
Author(s):  
Albert Macrander
Keyword(s):  
Flat Surface ◽  
Diffraction Theory ◽  
X Ray Diffraction ◽  
Acta Cryst ◽  
Separate Paper ◽  
X Ray ◽  
Kinematic Theory ◽  
Round Cylinder ◽  
Primary Means ◽  
Good Agreement

Dynamical X-ray diffraction simulations from crystals with surface undulations are reported. The Takagi–Taupin equations are applied and used to derive results in good agreement with experimental data reported in a separate paper [Macrander, Pereira, Huang, Kasman, Qian, Wojcik & Assoufid (2020). J. Appl. Cryst. 53, 789–792]. The development of Uragami [J. Phys. Soc. Jpn, (1969), 27, 147–154] is followed. Although previous work by Olekhnovich & Olekhnovich [Acta. Cryst. (1980), A36, 22–27] treated a crystal in the shape of a round cylinder, there do not seem to be any reports of previous dynamical X-ray diffraction treatments specifically for surface undulations. The significance of the present work is that it bridges the diffraction treatment of more classical dynamical diffraction theory, which assumes a flat surface, and the simple kinematic diffraction theory. The kinematic theory has, to date, been the primary means of simulating X-ray diffraction from surfaces.

X-ray diffraction properties of curved crystal diffractors

1992 ◽  
Vol 50 (2) ◽  
pp. 1734-1735
Author(s):  
W. Z. Chang ◽  
D. B. Wittry
Keyword(s):  
Diffraction Theory ◽  
X Rays ◽  
Diffraction Image ◽  
X Ray Diffraction ◽  
Rocking Curve ◽  
X Ray ◽  
Bent Crystal ◽  
Diffraction Geometry ◽  
Crystal Parameter ◽  
Quantitative Procedure

Since Du Mond and Kirkpatrick first discussed the principle of a bent crystal spectrograph in 1930, curved single crystals have been widely utilized as spectrometric monochromators as well as diffractors for focusing x rays diverging from a point. Curved crystal diffraction theory predicts that the diffraction parameters - the rocking curve width w, and the peak reflection coefficient r of curved crystals will certainly deviate from those of their flat form. Due to a lack of curved crystal parameter data in current literature and the need for optimizing the choice of diffraction geometry and crystal materials for various applications, we have continued the investigation of our technique presented at the last conference. In the present abstract, we describe a more rigorous and quantitative procedure for measuring the parameters of curved crystals.The diffraction image of a singly bent crystal under study can be obtained by using the Johann geometry with an x-ray point source.

Highlights in the history of X-ray topography1

1995 ◽  
Vol 210 (6) ◽  
Author(s):  
A. R. Lang
Keyword(s):  
Magnetic Domain ◽  
Diffraction Theory ◽  
Dislocation Loops ◽  
X Ray Diffraction ◽  
X Ray ◽  
Domain Structures ◽  
Structure Factors ◽  
History Of ◽  
Dislocation Sources ◽  
Non Destructive

AbstractX-ray topography provides a non-destructive method of mapping point-by-point variations in orientation and reflecting power within crystals. The discovery, made by several workers independently, that in nearly perfect crystals it was possible to detect individual dislocations by X-ray diffraction contrast started an epoch of rapid exploitation of X-ray topography as a new, general method for assessing crystal perfection. Another discovery, that of X-ray Pendellösung, led to important theoretical developments in X-ray diffraction theory and to a new and precise method for measuring structure factors on an absolute scale. Other highlights picked out for mention are studies of Frank-Read dislocation sources, the discovery of long dislocation helices and lines of coaxial dislocation loops in aluminium, of internal magnetic domain structures in Fe-3 wt.% Si, and of stacking faults in silicon and natural diamonds.

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

Local atomic structure in tetragonal pure ZrO2nanopowders

2010 ◽  
Vol 43 (2) ◽  
pp. 227-236 ◽  
Author(s):  
Leandro M. Acuña ◽  
Diego G. Lamas ◽  
Rodolfo O. Fuentes ◽  
Ismael O. Fábregas ◽  
Márcia C. A. Fantini ◽  
...  
Keyword(s):  
Tetragonal Phase ◽  
Local Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Atomic Structures ◽  
Crystallite Sizes ◽  
Exafs Study ◽  
The Difference ◽  
X Ray Absorption ◽  
Good Agreement

The local atomic structures around the Zr atom of pure (undoped) ZrO2nanopowders with different average crystallite sizes, ranging from 7 to 40 nm, have been investigated. The nanopowders were synthesized by different wet-chemical routes, but all exhibit the high-temperature tetragonal phase stabilized at room temperature, as established by synchrotron radiation X-ray diffraction. The extended X-ray absorption fine structure (EXAFS) technique was applied to analyze the local structure around the Zr atoms. Several authors have studied this system using the EXAFS technique without obtaining a good agreement between crystallographic and EXAFS data. In this work, it is shown that the local structure of ZrO2nanopowders can be described by a model consisting of two oxygen subshells (4 + 4 atoms) with different Zr—O distances, in agreement with those independently determined by X-ray diffraction. However, the EXAFS study shows that the second oxygen subshell exhibits a Debye–Waller (DW) parameter much higher than that of the first oxygen subshell, a result that cannot be explained by the crystallographic model accepted for the tetragonal phase of zirconia-based materials. However, as proposed by other authors, the difference in the DW parameters between the two oxygen subshells around the Zr atoms can be explained by the existence of oxygen displacements perpendicular to thezdirection; these mainly affect the second oxygen subshell because of the directional character of the EXAFS DW parameter, in contradiction to the crystallographic value. It is also established that this model is similar to another model having three oxygen subshells, with a 4 + 2 + 2 distribution of atoms, with only one DW parameter for all oxygen subshells. Both models are in good agreement with the crystal structure determined by X-ray diffraction experiments.

Investigation of Residual Strains of the Second Kind in Plastically Deformed Metallic Materials

1994 ◽  
Vol 376 ◽  
Author(s):  
M. Vrána ◽  
P. Klimanek ◽  
T. Kschidock ◽  
P. Lukáš ◽  
P. Mikula
Keyword(s):  
High Resolution ◽  
Neutron Diffraction ◽  
Stacking Faults ◽  
Metallic Materials ◽  
Line Broadening ◽  
X Ray Diffraction ◽  
X Ray ◽  
Neutron Diffractometer ◽  
Residual Strains ◽  
Good Agreement

ABSTRACTInvestigation of strongly distorted crystal structures caused by dislocations, stacking-faults etc. in both plastically deformed f.c.c. and b.c.c. metallic materials was performed by the analysis of the neutron diffraction line broadening. Measurements were realized by means of the high resolution triple-axis neutron diffractometer equipped by bent Si perfect crystals as monochromator and analyzer at the NPI Řež. The substructure parameters obtained in this manner are in good agreement with the results of X-ray diffraction analysis.

Structural Properties Of Co/Re Superlattices

1991 ◽  
Vol 238 ◽  
Author(s):  
Y. Huai ◽  
R. W. Cochrane ◽  
Y. Shi ◽  
H. E. Fischer ◽  
M. Sutton
Keyword(s):  
Structural Disorder ◽  
Multilayer Films ◽  
Film Plane ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bilayer Films ◽  
Out Of Plane ◽  
Reflectivity Data ◽  
Sharp Interfaces ◽  
Good Agreement

ABSTRACTThe structures of equal-thickness Co/Re multilayer films and several Co/Re bilayer films have been investigated by X-ray diffraction at low and high angles. Analysis of low-angle reflectivity data from bilayer films indicates that interfacial intermixing is limited to three monolayers and that the two interfacial configurations are different. The high-angle X-ray diffraction data show that multilayer films have coherent interfaces and a highly textured structure with hep [002] orientations normal to the film plane for periods 21 Å ≤ Λ ≤220 Å. Detailed structures have been determined by fitting the X-ray spectra to calculated ones using a trapezoidal model. The results indicate that samples with 42 Å≤ Λ ≤220 Å have relatively sharp interfaces, in good agreement with the bilayer results. In addition, an out-of-plane expansion of the Co (002) layer is observed in samples with large Λ and results from structural disorder leading to a reduced atomic density. For Λ <21 Å the interfaces arise from the rougher surfaces of the deposited layers.

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