A profile-fitting procedure for analysis of broadened X-ray diffraction peaks. I. Methodology

1988 ◽  
Vol 21 (5) ◽  
pp. 536-542 ◽  
Author(s):  
S. Enzo ◽  
G. Fagherazzi ◽  
A. Benedetti ◽  
S. Polizzi
1989 ◽  
Vol 22 (2) ◽  
pp. 184-184 ◽  
Author(s):  
S. Enzo ◽  
G. Fagherazzi ◽  
A. Benedetti ◽  
S. Polizzi

Equation (18) of the paper by Enzo, Fagherazzi, Benedetti & Polizzi [J. Appl. Cryst. (1988). 21, 536–542] is in error. The correct equation is: A(2θ) = exp [−a|(2θ − 2θ 0)/cot 2θ 0|].


1983 ◽  
Vol 27 ◽  
pp. 53-60 ◽  
Author(s):  
T. C. Huang ◽  
W. Parrish ◽  
G. Lim

AbstractThe combined derivative method (accompanying paper) was tested with a large number of experimental patterns to illustrate its use in various difficult problems commonly arising in peak search analysis of X-ray diffraction data. Patterns obtained with various step sizes, resolution, counting statistical noise, and profile widths were used. The precision in 2θ determination and overlap resolution are in good agreement with those previously obtained from calculated profiles, raise identification of noise as diffraction peaks was eliminated by using a convolution range proportional to the full width at half maximum. Peak search results (both 2θ and intensity) were also compared to those obtained by profile fitting to illustrate the different characteristics of these two methods.


1999 ◽  
Vol 32 (4) ◽  
pp. 730-735 ◽  
Author(s):  
F. Sánchez-Bajo ◽  
F. L. Cumbrera

In recent years, several profile-shape functions have been successfully used in X-ray powder diffraction studies. Here, a new profile function for approximating the X-ray diffraction peaks is proposed. This model, based on a Gaussian function multiplied by a correction factor in the form of a series expansion in Hermite polynomials, can be employed in the cases where there are peak asymmetries. The function has been tested by using samples of α-Al2O3and 9-YSZ (yttria-stabilized zirconia), yielding generally satisfactory results.


2001 ◽  
Vol 16 (4) ◽  
pp. 198-204 ◽  
Author(s):  
C. K. Lowe-Ma ◽  
W. T. Donlon ◽  
W. E. Dowling

Retained austenite is an important characteristic of properly heat-treated steel components, particularly gears and shafts, that will be subjected to long-term use and wear. Normally, either X-ray diffraction or optical microscopy techniques are used to determine the volume percent of retained austenite present in steel components subjected to specific heat-treatment regimes. As described in the literature, a number of phenomenological, experimental, and calculation factors can influence the volume fraction of retained austenite determined from X-ray diffraction measurements. However, recent disagreement between metallurgical properties, microscopy, and service laboratory values for retained austenite led to a re-evaluation of possible reasons for the apparent discrepancies. Broad, distorted X-ray peaks from un-tempered martensite were found to yield unreliable integrated intensities whereas diffraction peaks from tempered samples were more amenable to profile fitting with standard shape functions, yielding reliable integrated intensities. Retained austenite values calculated from reliable integrated intensities were found to be consistent with values obtained by Rietveld refinement of the diffraction patterns. The experimental conditions used by service laboratories combined with a poor choice of diffraction peaks were found to be sources of retained austenite values containing significant bias.


Author(s):  
Erick Velázquez-Lozada ◽  
G.M. Camacho-González ◽  
J. Quino-Cerdan

The photoluminescence (PL), its temperature dependence and X ray diffraction (XRD) have been studied in the symmetric In0.15Ga1-0.15As/GaAs quantum wells (QWs) with embedded InAs quantum dots (QDs), obtained with the variation of QD growth temperatures (470-535°C). The increase of QD growth temperatures is accompanied by the enlargement of QD lateral sizes (from 12 up to 28 nm) and by the shift non monotonically of PL peak positions. The fitting procedure has been applied on the base of Varshni analysis to the temperature dependences of PL peaks. The obtained Varshni parameters testify that in studied QD structures the process of In/Ga interdiffusion between QDs and capping/buffer layers takes place partially. However, this process cannot explain the difference in PL peak positions. The XRD study has revealed the high intensity peaks at 2Θ= 31.6-31.8o (Kα1, Kα2) that correspond to the X ray diffraction of the Kα1 and Kα2 lines of Cu source from the (200) crystal planes of cubic GaAs. It was shown that the XRD peak is the superposition of the diffraction from the GaAs substrate and GaAs layers of quantum wells. The position of diffraction peaks related to the cubic GaAs substrate coincides with the very well know XRD data for the bulk GaAs. It means that the elastic strain in the GaAs substrate has been relaxed. At the same time the peak positions of the (200) diffraction peaks in GaAs epitaxial layers shift to the high angles in comparison with the bulk GaAs, testifying the compression strain in GaAs epitaxial layers. The minimum of elastic strain is detected in the structure with QD grown at 510°C that manifests itself by the higher QD PL intensity and lower the PL peak energy.


2020 ◽  
Vol 86 (6) ◽  
pp. 29-35
Author(s):  
V. P. Sirotinkin ◽  
O. V. Baranov ◽  
A. Yu. Fedotov ◽  
S. M. Barinov

The results of studying the phase composition of advanced calcium phosphates Ca10(PO4)6(OH)2, β-Ca3(PO4)2, α-Ca3(PO4)2, CaHPO4 · 2H2O, Ca8(HPO4)2(PO4)4 · 5H2O using an x-ray diffractometer with a curved position-sensitive detector are presented. Optimal experimental conditions (angular positions of the x-ray tube and detector, size of the slits, exposure time) were determined with allowance for possible formation of the impurity phases during synthesis. The construction features of diffractometers with a position-sensitive detector affecting the profile characteristics of x-ray diffraction peaks are considered. The composition for calibration of the diffractometer (a mixture of sodium acetate and yttrium oxide) was determined. Theoretical x-ray diffraction patterns for corresponding calcium phosphates are constructed on the basis of the literature data. These x-ray diffraction patterns were used to determine the phase composition of the advanced calcium phosphates. The features of advanced calcium phosphates, which should be taken into account during the phase analysis, are indicated. The powder of high-temperature form of tricalcium phosphate strongly adsorbs water from the environment. A strong texture is observed on the x-ray diffraction spectra of dicalcium phosphate dihydrate. A rather specific x-ray diffraction pattern of octacalcium phosphate pentahydrate revealed the only one strong peak at small angles. In all cases, significant deviations are observed for the recorded angular positions and relative intensity of the diffraction peaks. The results of the study of experimentally obtained mixtures of calcium phosphate are presented. It is shown that the graphic comparison of experimental x-ray diffraction spectra and pre-recorded spectra of the reference calcium phosphates and possible impurity phases is the most effective method. In this case, there is no need for calibration. When using this method, the total time for analysis of one sample is no more than 10 min.


2004 ◽  
Vol 812 ◽  
Author(s):  
Nobutoshi Fujii ◽  
Kazuhiro Yamada ◽  
Yoshiaki Oku ◽  
Nobuhiro Hata ◽  
Yutaka Seino ◽  
...  

AbstractPeriodic 2-dimensional (2-D) hexagonal and the disordered pore structure silica films have been developed using nonionic surfactants as the templates. The pore structure was controlled by the static electrical interaction between the micelle of the surfactant and the silica oligomer. No X-ray diffraction peaks were observed for the disordered mesoporous silica films, while the pore diameters of 2.0-4.0 nm could be measured by small angle X-ray scattering spectroscopy. By comparing the properties of the 2-D hexagonal and the disordered porous silica films which have the same porosity, it is found that the disordered porous silica film has advantages in terms of the dielectric constant and Young's modulus as well as the hardness. The disordered porous silica film is more suitable for the interlayer dielectrics for ULSI.


2012 ◽  
Vol 472-475 ◽  
pp. 1451-1454
Author(s):  
Xue Hui Wang ◽  
Wu Tang ◽  
Ji Jun Yang

The porous Cu film was deposited on soft PVDF substrate by magnetron sputtering at different sputtering pressure. The microstructure and electrical properties of Cu films were investigated as a function of sputtering pressure by X-ray diffraction XRD and Hall effect method. The results show that the surface morphology of Cu film is porous, and the XRD revealed that there are Cu diffraction peaks with highly textured having a Cu-(220) or a mixture of Cu-(111) and Cu-(220) at sputtering pressure 0.5 Pa. The electrical properties are also severely influenced by sputtering pressure, the resistivity of the porous Cu film is much larger than that fabricated on Si substrate. Furthermore, the resistivity increases simultaneously with the increasing of Cu film surface aperture, but the resistivity of Cu film still decreases with the increasing grain size. It can be concluded that the crystal structure is still the most important factor for the porous Cu film resistivity.


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