Site Occupancy of the B2 Phase in Ti-25Al-zMo Alloys

2013 ◽  
Vol 3 (2) ◽  
pp. 32-44
Author(s):  
A. K. Singh ◽  
M. Premkumar
Keyword(s):  
Site Occupancy ◽  
Lattice Parameter ◽  
Initial Structure ◽  
Occupancy Models ◽  
X Ray Diffraction ◽  
X Ray ◽  
Alloy Chemistry ◽  
Theoretical Investigations ◽  
B2 Phase ◽  
Mo Content

The structure of the B2 phase has been investigated in Ti-25Al-30Mo, Ti-25Al-35Mo and Ti-25Al-40Mo alloys using Rietveld refinement of X-ray diffraction data in homogenized condition. Different initial structure models have been used for the refinement based on the analyzed alloy chemistry. Site occupancy models for the general alloy compositions (xTi-yAl-zMo) wherein the Ti (x) is less than 50 atom % have been proposed. The site occupancy of the B2 phase has been calculated and compared with those of earlier experimental and theoretical investigations. The lattice parameter of the B2 phase decreases with increase in Mo content at constant Al.

scholarly journals Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Durga Sankar Vavilapalli ◽  
Ambrose A. Melvin ◽  
F. Bellarmine ◽  
Ramanjaneyulu Mannam ◽  
Srihari Velaga ◽  
...  
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Photoelectron Spectroscopy ◽  
Diffraction Method ◽  
Lattice Parameter ◽  
First Principle ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Principle Calculations ◽  
Photodegradation Efficiency

AbstractIdeal sillenite type Bi12FeO20 (BFO) micron sized single crystals have been successfully grown via inexpensive hydrothermal method. The refined single crystal X-ray diffraction data reveals cubic Bi12FeO20 structure with single crystal parameters. Occurrence of rare Fe4+ state is identified via X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The lattice parameter (a) and corresponding molar volume (Vm) of Bi12FeO20 have been measured in the temperature range of 30–700 °C by the X-ray diffraction method. The thermal expansion coefficient (α) 3.93 × 10–5 K−1 was calculated from the measured values of the parameters. Electronic structure and density of states are investigated by first principle calculations. Photoelectrochemical measurements on single crystals with bandgap of 2 eV reveal significant photo response. The photoactivity of as grown crystals were further investigated by degrading organic effluents such as Methylene blue (MB) and Congo red (CR) under natural sunlight. BFO showed photodegradation efficiency about 74.23% and 32.10% for degrading MB and CR respectively. Interesting morphology and microstructure of pointed spearhead like BFO crystals provide a new insight in designing and synthesizing multifunctional single crystals.

scholarly journals Measurements by x-ray diffraction of the temperature dependence of lattice parameter and crystallite size for isostatically-pressed graphite

Carbon Trends ◽  
2021 ◽  
pp. 100071
Author(s):  
Keith R. Hallam ◽  
James Edward Darnbrough ◽  
Charilaos Paraskevoulakos ◽  
Peter J. Heard ◽  
T. James Marrow ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
Crystallite Size ◽  
Lattice Parameter ◽  
X Ray Diffraction ◽  
X Ray

Problems Associated with Kα Doublet in Residual Stress Measurements

1979 ◽  
Vol 23 ◽  
pp. 333-339
Author(s):  
S. K. Gupta ◽  
B. D. Cullity
Keyword(s):  
Residual Stress ◽  
Silicon Powder ◽  
Lattice Parameter ◽  
Diffraction Peak ◽  
Parameter Determination ◽  
X Ray Diffraction ◽  
X Ray ◽  
Analysis Techniques ◽  
The Difference ◽  
Similar Accuracy

Since the measurement of residual stress by X-ray diffraction techniques is dependent on the difference in angle of a diffraction peak maximum when the sample is examined consecutively with its surface at two different angles to the diffracting planes, it is important that these diffraction angles be obtained precisely, preferably with an accuracy of ± 0.01 deg. 2θ. Similar accuracy is desired in precise lattice parameter determination. In such measurements, it is imperative that the diffractometer be well-aligned. It is in the context of diffractometer alignment with the aid of a silicon powder standard free of residual stress that the diffraction peak analysis techniques described here have been developed, preparatory to residual stress determinations.

scholarly journals MOVPE Growth of Quaternary (Al,Ga,In)N for UV Optoelectronics

2000 ◽  
Vol 5 (S1) ◽  
pp. 412-424
Author(s):  
Jung Han ◽  
Jeffrey J. Figiel ◽  
Gary A. Petersen ◽  
Samuel M. Myers ◽  
Mary H. Crawford ◽  
...  
Keyword(s):  
Room Temperature ◽  
Rutherford Backscattering Spectrometry ◽  
Optoelectronic Devices ◽  
Lattice Parameter ◽  
X Ray Diffraction ◽  
X Ray ◽  
Peak Energy ◽  
Movpe Growth ◽  
Pl Emission

We report the growth and characterization of quaternary AlGaInN. A combination of photoluminescence (PL), high-resolution x-ray diffraction (XRD), and Rutherford backscattering spectrometry (RBS) characterizations enables us to explore the contours of constant- PL peak energy and lattice parameter as functions of the quaternary compositions. The observation of room temperature PL emission at 351nm (with 20% Al and 5% In) renders initial evidence that the quaternary could be used to provide confinement for GaInN (and possibly GaN). AlGaInN/GaInN MQW heterostructures have been grown; both XRD and PL measurements suggest the possibility of incorporating this quaternary into optoelectronic devices.

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.

Phase selection in precursor-derived yttrium aluminum garnet and related Al2O3–Y2O3 compositions

2005 ◽  
Vol 20 (4) ◽  
pp. 1017-1025 ◽  
Author(s):  
Ashutosh S. Gandhi ◽  
Carlos G. Levi
Keyword(s):  
Heat Treatment ◽  
Yttrium Aluminum Garnet ◽  
Lattice Parameter ◽  
Defect Structures ◽  
X Ray Diffraction ◽  
Phase Selection ◽  
X Ray ◽  
Yttrium Aluminum ◽  
Rich Side ◽  
Nitrate Solutions

Al2O3–Y2O3 powders were synthesized in the range of 25–55% Y2O3 by reverse coprecipitation of nitrate solutions. All starting powders were amorphous and formed primary yttrium aluminum garnet (YAG) upon crystallization. X-ray diffraction detected only garnet in compositions of 30–40% Y2O3 after heat treatment at 1250 °C. Compositions of 45–55% Y2O3 established a metastable YAG + Y4Al2O9 microstructure. The YAG phase field was metastably extended away from its stoichiometry, as indicated by a systematic increase in lattice parameter with Y2O3 content. Although some Al2O3 enrichment was achieved, YAG appears to tolerate greater off-stoichiometry on the Y2O3-rich side. Possible defect structures accommodating the solubility extension were examined. Phase selection results indicate that compositional inhomogeneity is not the only reason behind the appearance of hexagonal YAlO3, which is frequently reported during YAG synthesis.

scholarly journals Grazing-incidence X-ray diffraction of single GaAs nanowires at locations defined by focused ion beams

2013 ◽  
Vol 46 (4) ◽  
pp. 887-892 ◽  
Author(s):  
Genziana Bussone ◽  
Rüdiger Schott ◽  
Andreas Biermanns ◽  
Anton Davydok ◽  
Dirk Reuter ◽  
...  
Keyword(s):  
Gaas Substrate ◽  
Lattice Spacing ◽  
Molecular Beam ◽  
Grazing Incidence ◽  
Lattice Parameter ◽  
Ion Beams ◽  
Focused Ion Beams ◽  
X Ray Diffraction ◽  
X Ray ◽  
Gaas Nanowires

Grazing-incidence X-ray diffraction measurements on single GaAs nanowires (NWs) grown on a (111)-oriented GaAs substrate by molecular beam epitaxy are reported. The positions of the NWs are intentionally determined by a direct implantation of Au with focused ion beams. This controlled arrangement in combination with a nanofocused X-ray beam allows the in-plane lattice parameter of single NWs to be probed, which is not possible for randomly grown NWs. Reciprocal space maps were collected at different heights along the NW to investigate the crystal structure. Simultaneously, substrate areas with different distances from the Au-implantation spots below the NWs were probed. Around the NWs, the data revealed a 0.4% decrease in the lattice spacing in the substrate compared with the expected unstrained value. This suggests the presence of a compressed region due to Au implantation.

scholarly journals Elaboration of nitride thin films by reactive sputtering

2006 ◽  
Vol 59 (2) ◽  
pp. 225-232 ◽  
Author(s):  
Pierre Yves Jouan ◽  
Arnaud Tricoteaux ◽  
Nicolas Horny
Keyword(s):  
Thin Films ◽  
Compressive Stress ◽  
Bias Voltage ◽  
Substrate Surface ◽  
Lattice Parameter ◽  
X Ray Diffraction ◽  
X Ray ◽  
A Value ◽  
Dc Reactive Magnetron Sputtering ◽  
Nitrogen Contents

The aim of this paper is first a better understanding of DC reactive magnetron sputtering and its implications, such as the hysteresis effect and the process instability. In a second part, this article is devoted to an example of specific application: Aluminium Nitride. AlN thin films have been deposited by reactive triode sputtering. We have studied the effect of the nitrogen contents in the discharge and the RF bias voltage on the growth of AlN films on Si(100) deposited by triode sputtering. Stoichiometry and crystal orientation of AlN films have been characterized by means of Fourier-transform infrared spectroscopy, X-ray diffraction and secondary electron microscopy. Dense and transparent AlN layers were obtained at high deposition rates. These films have a (002) orientation whatever the nitrogen content in the discharge, but the best crystallised ones are obtained at low value (10%). A linear relationship was observed between the AlN lattice parameter "c" (perpendicular to the substrate surface) and the in-plane compressive stress. Applying an RF bias to the substrate leads to a (100) texture, and films become amorphous. Moreover, the film's compressive stress increases up to a value of 8GPa before decreasing slowly as the bias voltage increases.

Discovery of Se-rich canfieldite, Ag8Sn(S,Se)6, from the Shuangjianzishan Ag–Pb–Zn deposit, NE China: A multimethodic chemical and structural study

2018 ◽  
Vol 83 (03) ◽  
pp. 419-426 ◽  
Author(s):  
Degao Zhai ◽  
Luca Bindi ◽  
Panagiotis C. Voudouris ◽  
Jiajun Liu ◽  
Stylianos F. Tombros ◽  
...  
Keyword(s):  
Site Occupancy ◽  
Integrated Approach ◽  
X Ray Diffraction ◽  
Ne China ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Ore Bodies ◽  
Vein Type ◽  
Ore Minerals

AbstractDuring a study of the ore minerals belonging to the recently discovered Shuangjianzishan Ag–Pb–Zn deposit in NE China, we have discovered exceptional selenium enrichment in canfieldite (up to 11.6 wt.% of Se). Incorporation of Se into canfieldite has been investigated by an integrated approach using field emission scanning electron microscopy, electron microprobe and single-crystal X-ray diffraction. Canfieldite has been identified as one of the dominant Ag-bearing ore minerals in the studied deposit, which occurs mostly in slate-hosted vein type Ag–Pb–Zn ore bodies. Selenium is either homogeneously or, remarkably, heterogeneously distributed in the different canfieldite fragments studied. Chemical variations of Se are mostly attributable to a series of retrograde reactions resulting in diverse decomposition and exsolution of primary phases during cooling, or alternatively, related to influxes of Se-rich fluids during the formation of canfieldite. To evaluate the effects of the Se-for-S substitution in the structure, a crystal of Se-rich canfieldite [Ag7.98Sn1.02(S4.19Se1.81)Σ6.00] was investigated. The unit-cell parameters are: a = 10.8145(8) Å and V = 1264.8(3) Å3. The structure was refined in the space group F$\bar{4}$3m to R1 = 0.0315 for 194 independent reflections, with 20 parameters. The crystal structure of Se-rich canfieldite was found to be topologically identical to that of pure canfieldite. If the short Ag–Ag contacts are ignored (due to the disorder), the two Ag atoms in the structure can be considered as three-fold (Ag1) and four-fold (Ag2) coordinated. Tin adopts a regular tetrahedral coordination. As in the case of Te-rich canfieldite, the refinement of the site-occupancy factor indicates that Se is disordered over the three anion positions.

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