Step size, scanning speed and shape of X-ray diffraction peak

1994 ◽  
Vol 27 (5) ◽  
pp. 716-722 ◽  
Author(s):  
H. Wang
Keyword(s):  
Scanning Speed ◽  
Peak Position ◽  
Maximum Intensity ◽  
X Ray Diffraction ◽  
Step Size ◽  
X Ray ◽  
Scanning Time ◽  
Integral Width ◽  
Counting Statistics ◽  
Voigt Function

The influences of step size and scanning speed on the shape of a single X-ray diffraction (XRD) peak are analyzed quantitatively. For this purpose, it is assumed that XRD peak shapes are a mixture of Cauchy and Gauss curves. Six equations are established for the calculation of position, maximum intensity and full width at half-maximum (FWHM) errors caused by step size and two for the FWHM errors caused by counting statistics. The ratio of step size to FWHM is proposed as the shape-perfect coefficient of the XRD peak. From these equations and the relationship between the FWHM and the integral width of a peak based on the pseudo-Voigt function or Voigt function, three basic elements of a single symmetric XRD peak (peak position, maximum intensity and FWHM) can be refined. The optimum step size and scanning time can also be set from them.

Data smoothing and distortion of X-ray diffraction peaks. II. Application

2000 ◽  
Vol 33 (4) ◽  
pp. 1136-1142 ◽  
Author(s):  
Hejing Wang ◽  
Jian Zhou
Keyword(s):  
Integral Intensity ◽  
Peak Position ◽  
Maximum Intensity ◽  
X Ray Diffraction ◽  
Data Smoothing ◽  
X Ray ◽  
Integral Width ◽  
Quartic Polynomial ◽  
Diffraction Peaks ◽  
Internal And External Factors

Based on the analysis of geometric relations, it is found that the amplitude of the distortion of the full width at half-maximum (FWHM) of a peak after smoothing is the largest among the distortions of the seven parameters of a peak: maximum intensity, FWHM, shape, asymmetry, integral intensity, peak position and integral width. Hence the FWHM distortion is used as a criterion of smoothing. The 1% and 5% error limits of smoothing are calculated. Quadratic and quartic polynomial Savitzky–Golay filters are compared. Aberrations of an X-ray diffraction (XRD) peak caused by using double, matched, 1.5 and 0.7 FWHM filters are described in more detail by means of the analyses of internal and external factors. It is found that the smoothing-induced distortions of an actual XRD peak trend towards those of ideal curves. The distortions are classified according to three types of peak. A possible method to obtain the actual peak parameters, called `system smoothing refinement', is presented.

Time Dependence of γ/γ' Lattice Mismatch in Creep-Deformed Single Crystal Superalloy SC16 at 1173 K

2007 ◽  
Vol 539-543 ◽  
pp. 3059-3063 ◽  
Author(s):  
G. Schumacher ◽  
N. Darowski ◽  
I. Zizak ◽  
Hellmuth Klingelhöffer ◽  
W. Chen ◽  
...  
Keyword(s):  
Single Crystal ◽  
Lattice Mismatch ◽  
Lattice Misfit ◽  
Peak Position ◽  
Single Crystal Superalloy ◽  
Tensile Creep ◽  
Full Width ◽  
X Ray Diffraction ◽  
X Ray ◽  
Time Period

The profiles of 001 and 002 reflections have been measured at 1173 K as a function of time by means of X-ray diffraction (XRD) on tensile-creep deformed specimens of single crystal superalloy SC16. Decrease in line width (full width at half maximum: FWHM) by about 7 % and increase in peak position by about 3x10-4 degrees was detected after 8.5x104 s. Broadening of the 002 peak profile indicated a more negative value of the lattice misfit after the same time period. The results are discussed in the context of the anisotropic arrangement of dislocations at the γ/γ’ interfaces during creep and their rearrangement during the thermal treatment at 1173 K.

Optical and structural prorerties of InAs epilayer on graded InGaAs

2001 ◽  
Vol 696 ◽  
Author(s):  
Gu Hyun Kim ◽  
Jung Bum Choi ◽  
Joo In Lee ◽  
Se-Kyung Kang ◽  
Seung Il Ban ◽  
...  
Keyword(s):  
Molecular Beam Epitaxy ◽  
Residual Strain ◽  
Molecular Beam ◽  
Lattice Mismatch ◽  
Peak Position ◽  
Excitation Intensity ◽  
Total Thickness ◽  
Ingaas Layer ◽  
X Ray Diffraction ◽  
X Ray

AbstractWe have studied infrared photoluminescence (PL) and x-ray diffraction (XRD) of 400 nm and 1500 nm thick InAs epilayers on GaAs, and 4 nm thick InAs on graded InGaAs layer with total thickness of 300 nm grown by molecular beam epitaxy. The PL peak positions of 400 nm, 1500 nm and 4 nm InAs epilayer measured at 10 K are blue-shifted from that of InAs bulk by 6.5, 4.5, and 6 meV, respectively, which can be largely explained by the residual strain in the epilayer. The residual strain caused by the lattice mismatch between InAs and GaAs or graded InGaAs/GaAs was observed from XRD measurements. While the PL peak position of 400 nm thick InAs layer is linearly shifted toward higher energy with increase in excitation intensity ranging from 10 to 140 mW, those of 4 nm InAs epilayer on InGaAs and 1500 nm InAs layer on GaAs is gradually blue-shifted and then, saturated above a power of 75 mW. These results suggest that adopting a graded InGaAs layer between InAs and GaAs can efficiently reduce the strain due to lattice mismatch in the structure of InAs/GaAs.

Hidden superlattice in Tl2(SC6H4S) and Tl2(SeC6H4Se) solved from powder X-ray diffraction

2011 ◽  
Vol 67 (5) ◽  
pp. 409-415 ◽  
Author(s):  
Kevin H. Stone ◽  
Dayna L. Turner ◽  
Mayank Pratap Singh ◽  
Thomas P. Vaid ◽  
Peter W. Stephens
Keyword(s):  
Additional Data ◽  
Sulfur Compound ◽  
Closed Shell ◽  
Initial Structure ◽  
X Ray Diffraction ◽  
Rietveld Refinements ◽  
X Ray ◽  
Additional Data Collection ◽  
Superlattice Structures ◽  
Counting Statistics

The crystal structures of the isostructural title compounds poly[(μ-benzene-1,4-dithiolato)dithallium], Tl2(SC6H4S), and poly[(μ-benzene-1,4-diselenolato)dithallium], Tl2(SeC6H4Se), were solved by simulated annealing from high-resolution synchrotron X-ray powder diffraction. Rietveld refinements of an initial structure with one formula unit per triclinic cell gave satisfactory agreement with the data, but led to a structure with impossibly close non-bonded contacts. A disordered model was proposed to alleviate this problem, but an alternative supercell structure leads to slightly improved agreement with the data. The isostructural superlattice structures were confirmed for both compounds through additional data collection, with substantially better counting statistics, which revealed the presence of very weak superlattice peaks not previously seen. Overall, each structure contains Tl—S or Tl—Se two-dimensional networks, connected by phenylene bridges. The sulfur (or selenium) coordination sphere around each thallium is a highly distorted square pyramid or a `see-saw' shape, depending upon how many Tl—S or Tl—Se interactions are considered to be bonds. In addition, the two compounds contain pairs of TlI ions that interact through a closed-shell `thallophilic' interaction: in the sulfur compound there are two inequivalent pairs of Tl atoms with Tl—Tl distances of 3.49 and 3.58 Å, while in the selenium compound those Tl—Tl interactions are at 3.54 and 3.63 Å.

The Use of the Pseudo-Voigt Function in the Variance Method of X-ray Line-Broadening Analysis

1997 ◽  
Vol 30 (4) ◽  
pp. 427-430 ◽  
Author(s):  
F. Sánchez-Bajo ◽  
F. L. Cumbrera
Keyword(s):  
Crystallite Size ◽  
Original Form ◽  
Line Broadening ◽  
X Ray Diffraction ◽  
Stabilized Zirconia ◽  
X Ray ◽  
Variance Method ◽  
The Mean ◽  
Voigt Function

A modified application of the variance method, using the pseudo-Voigt function as a good approximation to the X-ray diffraction profiles, is proposed in order to obtain microstructural quantities such as the mean crystallite size and root-mean-square (r.m.s.) strain. Whereas the variance method in its original form is applicable only to well separated reflections, this technique can be employed in the cases where there is line-profile overlap. Determination of the mean crystallite size and r.m.s. strain for several crystallographic directions in a nanocrystalline cubic sample of 9-YSZ (yttria-stabilized zirconia) has been performed by means of this procedure.

NbN Thin Film of Alternating Textures

2017 ◽  
Vol 898 ◽  
pp. 1431-1437
Author(s):  
Hong Yang Shao ◽  
Kan Zhang ◽  
Yi Dan Zhang ◽  
Mao Wen ◽  
Wei Tao Zheng
Keyword(s):  
Deposition Time ◽  
Peak Position ◽  
Preferred Orientation ◽  
Intrinsic Stress ◽  
Competitive Growth ◽  
X Ray Diffraction ◽  
X Ray ◽  
Orientation Distributions ◽  
Different Thickness ◽  
Deposited Films

The δ-NbN thin films with different thickness have been prepared by reactive magnetron sputtering at different deposition time and exhibited alternating textures between (111) and (200) orientations as a function of thickness. In addition, the grain size, peak position, morphology, residual stress and orientation distributions of the deposited films were explored by X-ray diffraction, low-angel X-ray reflectivity, scanning electron microscopy and surface profiler. The film deposited at 300 s showed a (111) preferred orientation, changing to (200) preferred orientation at 600 s, and exhibited alternating textures between (111) and (200) preferred orientations. With further increasing deposition time, in which (200) peak position and the full width at half maximum of (111) peak also displayed a trend of alternating variation with varying deposition time. The intrinsic stress for δ-NbN films calculated by Stoney equation alternately changed with alternating textures, in which (111) orientation always takes place at relatively high intrinsic stress state and vice versa. Meanwhile, the film with (111) preferred orientation showed higher density than (200) preferred orientation. The film deposited at 4800 s owned a mixed texture of (111) and (200), showing an anisotropy distribution of (111)-oriented and (200)-oriented grains, while film deposited at 7200 s owned a strong (200) texture, displaying an isotropy distribution of (200)-oriented grains. The competitive growth between (111)-oriented and (200)-oriented grains was responsibility for alternating texture.

scholarly journals VISUALISASI STRUKTUR KRISTAL KERAMIK PEROVSKITE MENGGUNAKAN VESTA

2018 ◽  
Vol 15 (1) ◽  
pp. 46
Author(s):  
Sundami Restiana ◽  
Ari Sulistyo Rini
Keyword(s):  
Crystal Structure ◽  
Diffraction Pattern ◽  
Critical Concentration ◽  
Ceramic Materials ◽  
Lattice Parameter ◽  
Peak Position ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Information ◽  
Software Program

Visualization of crystal structures and simulation of X-ray diffraction patterns of perovskite ceramic was successfully performed by VESTA software programs. The purpose of this research is to obtain the relation of lattice parameter, and composition to the diffraction pattern. The software program produces crystal structure information and a representative X-ray diffraction pattern for the ceramic materials. The program needs several input parameters such as the coordinates of each constituent atom, lattice parameters, and space symmetry. The obtained output of the software program are in the form of diffraction pattern graph and crystal structure data which gives the description of the profile and type (phase) of ceramic material. The results showed that the peak position and intensity of the diffraction pattern are influenced by the arrangement of  the atoms within the unit cell. The addition of impurity atoms such as Sr on the Ba side in BaTiO3 causes the BaTiO3 structure changes from Orthorombic (a≠b≠c) to Tetragonal (a=b≠c) structure. Based on the simulation, it can be predicted that the critical concentration of the change of structure occur at Sr concentration about 0.4.

Synthesis and Luminescence Properties of Chalcopyrite-Type CuAlS2

2006 ◽  
Vol 301 ◽  
pp. 177-180 ◽  
Author(s):  
Yuichiro Kuroki ◽  
Tomoichiro Okamoto ◽  
Masasuke Takata
Keyword(s):  
Diffraction Analysis ◽  
Room Temperature ◽  
Single Phase ◽  
Elevated Temperatures ◽  
Emission Peak ◽  
Maximum Intensity ◽  
X Ray Diffraction ◽  
Ultraviolet Emission ◽  
X Ray ◽  
Copper Aluminum

Copper aluminum disulfide (CuAlS2) powders were synthesized in an evacuated ampoule at elevated temperatures. X-ray diffraction analysis revealed that the powders heated at temperatures higher than 800oC were single-phase CuAlS2. In the cathodoluminescence (CL) spectra measured at room temperature, the powders heated at temperatures higher than 600oC exhibited a visible emission peak at approximately 1.8 eV and a distinct ultraviolet emission peak at 3.45 eV. The powder heated at 700oC showed the maximum intensity of ultraviolet emission which is considered to be associated with excitons.

Investigations on Cu2+-substituted Ni–Zn ferrite nanoparticles

2016 ◽  
Vol 30 (32n33) ◽  
pp. 1650347
Author(s):  
Amarjeet ◽  
Vinod Kumar
Keyword(s):  
Spinel Phase ◽  
Thermo Gravimetric Analysis ◽  
Peak Position ◽  
Precipitation Method ◽  
Gravimetric Analysis ◽  
Frequency Range ◽  
X Ray Diffraction ◽  
Absorption Bands ◽  
X Ray ◽  
Zn Ferrite

[Formula: see text] ([Formula: see text] = 0.1, 0.3 and 0.5) nanoparticles were prepared by chemical co-precipitation method. The developed nanoparticles were characterized for structural properties by powder X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR) techniques. Peak position in the X-ray diffraction pattern confirmed the single spinel phase of the developed particles. Infrared (IR) spectroscopy in mid-IR range showed the presence of characteristic absorption bands corresponding to octahedral and tetrahedral bonds in the spinel structure of prepared samples. Thermo-gravimetric analysis (TGA) measurements showed a considerable weight loss in the developed samples above 700[Formula: see text]C. Frequency dependence of the electrical properties of the developed material pellets was studied in the frequency range of 1 kHz–5 MHz. Temperature dependence of the dielectric constant of [Formula: see text] was studied at different temperatures, i.e. at 425, 450 and 475 K, in the frequency range of 1 kHz–5 MHz. It was found that the electrical conductivity decreases with increasing Cu[Formula: see text] ion content while it increases with the increase in temperature.

Emission and X ray diffraction in AlGaAs/ InGaAs Quantum wells with embedded InAs Quantum dots

2013 ◽  
Vol 1617 ◽  
pp. 43-48
Author(s):  
R. Cisneros Tamayo ◽  
I.J. Gerrero Moreno ◽  
A. Vivas Hernandez ◽  
J.L. Casas Espinola ◽  
L. Shcherbyna
Keyword(s):  
Quantum Dots ◽  
Quantum Wells ◽  
Thermal Annealing ◽  
Peak Position ◽  
Thermal Treatments ◽  
X Ray Diffraction ◽  
Inas Quantum Dots ◽  
X Ray ◽  
Prepared State ◽  
Temperature Dependences

ABSTRACTThe photoluminescence (PL), its temperature dependence and X-ray diffraction (XRD) have been studied in MBE grown GaAs/AlGaAs/InGaAs/AlGaAs /GaAs quantum wells (QWs) with InAs quantum dots embedded in the center of InGaAs layer in the freshly prepared states and after the thermal treatments during 2 hours at 640 or 710 °C. The structures contained two buffer (Al0.3Ga0.7As/In0.15Ga0.85As) and two capping (In0.15Ga0.85As / Al0.3Ga0.7As) layers. The temperature dependences of PL peak positions have been analyzed in the temperature range 10-500K with the aim to investigate the QD composition and its variation at thermal annealing. The experimental parameters of the temperature variation of PL peak position in the InAs QDs have been compared with the known one for the bulk InAs crystals and the QD composition variation due to Ga/Al/In inter diffusion at thermal treatments has been detected. XRD have been studied with the aim to estimate the capping/buffer layer compositions in the different QW layers in freshly prepared state and after the thermal annealing. The obtained emission and XRD data and their dependences on the thermal treatment have been analyzed and discussed.

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