scholarly journals Polymorphism of tricalcium silicate in Portland cement: A fast visual identification of structure and superstructure

2003 ◽  
Vol 18 (1) ◽  
pp. 7-15 ◽  
Author(s):  
M. Courtial ◽  
M.-N. de Noirfontaine ◽  
F. Dunstetter ◽  
G. Gasecki ◽  
M. Signes-Frehel
Keyword(s):  
Portland Cement ◽  
Structural Model ◽  
Rietveld Analysis ◽  
Tricalcium Silicate ◽  
Crystallographic Structure ◽  
X Ray Diffraction ◽  
Diffraction Patterns ◽  
Xrd Patterns ◽  
Industrial Compounds ◽  
Open Question

So-called alite is a solid solution of tricalcium silicate Ca3SiO5 with a few percent of impurities. It constitutes the major phase of anhydrous Portland cement. In industrial compounds, alite crystallizes into two monoclinic forms designated M1 and M3. The possibility of correlation between the crystallographic structure of the clinker and its reactivity is still an open question. The answer of such a question involves a proper quantitative analysis of the various phases—including the exact alite polymorph—of the industrial product. The rather similar structure of the two alites makes it difficult to distinguish them from their XRD patterns. This paper shows that five angular windows in the X-ray diffraction patterns can be used with synthetic alites as well as industrial compounds, to identify the nature of the actual polymorph (M1 or M3) present and the structural model to be used (with or without superstructure) in subsequent Rietveld analysis of the data.

scholarly journals Quantitative analysis of turbostratically disordered nontronite with a supercell model calibrated by the PONKCS method

2012 ◽  
Vol 45 (6) ◽  
pp. 1295-1302 ◽  
Author(s):  
Xiaodong Wang ◽  
Robert D. Hart ◽  
Jian Li ◽  
Robbie G. McDonald ◽  
Arie van Riessen
Keyword(s):  
Structural Model ◽  
Preferred Orientation ◽  
Quantitative Phase Analysis ◽  
X Ray Diffraction ◽  
Orientation Effects ◽  
Physically Based ◽  
Quantitative Results ◽  
Diffraction Patterns ◽  
Xrd Patterns ◽  
Supercell Model

Two calibration-based quantitative X-ray diffraction (XRD) models for turbostratically disordered Bulong nontronite, the PONKCS (partial or no known crystal structure) approach and the supercell structural model, were compared in terms of the accuracy and refinement error from Rietveld quantitative phase analysis. The PONKCS approach achieved improved nontronite quantitative results with synchrotron diffraction patterns compared with those achieved with laboratory XRD data as a result of better data quality and the use of Debye–Scherrer geometry with significantly reduced preferred orientation effects. The introduction of a peak shape modifier (spherical harmonics) to correct the quantification result is mainly useful for laboratory XRD patterns containing nontronite collected from Bragg–Brentano geometry with appreciable preferred orientation effects. A novel calibration approach for the nontronite supercell model was developed, based on the Rietveld quantitative formula in theTOPASsymbolic computation system. The calibrated supercell model achieved better accuracy (deviation within 1 wt%) and lower refinement error than the PONKCS approach because the physically based description of turbostratic disorder requires fewer refinable parameters than the PONKCS approach. The drawbacks and limitations of the supercell approach are also discussed.

SUPERCONDUCTING PROPERTIES OF Y1-xTbxBa2Cu3O7-δ AND Y1-xTbxSr2Cu2.7Mo0.3O7-δ

2010 ◽  
Vol 24 (04n05) ◽  
pp. 419-429 ◽  
Author(s):  
S. MIRSHAMSI ◽  
S. FALLAHI ◽  
M. AKHAVAN
Keyword(s):  
Secondary Phase ◽  
Rietveld Analysis ◽  
Creep Model ◽  
Structural Parameter ◽  
Superconducting Transition ◽  
X Ray Diffraction ◽  
Metallic Behavior ◽  
Thermally Activated ◽  
Diffraction Patterns ◽  
Xrd Patterns

We have investigated the effect of Tb substitution for Y in both YBa 2 Cu 3 O 7-δ and the more stabilized YSr 2 Cu 2.7 Mo 0.3 O 7-δ systems. Adding Mo has been shown to stabilize the Tb -doped systems. The samples of Y 1-x Tb x Ba 2 Cu 3 O 7-δ with x=0.0, 0.1, 0.15, 0.2, 0.3, 0.35, 0.4, 0.5, 0.55, and 0.6, and of Y 1-x Tb x Sr 2 Cu 2.7 Mo 0.3 O 7-δ with x=0.0, 0.2, 0.4, 0.6, and 0.8 have been prepared by the standard solid-state reaction technique. The superconducting transition occurs only with x=0–0.5 for the Ba -based samples, and with x=0–0.8 for the Sr -based samples. The structural parameter identification and phase determination of the samples have been carried out by the Rietveld analysis of the X-ray diffraction patterns, which indicates that Tb does not enter in the structure of the Ba -based 123 phase, while in the Sr -based 123 structure Tb enters in the structure and substitutes for Y . In the Y 1-x Tb x Ba 2 Cu 3 O 7-δ samples, a new secondary TbBaO 3 phase forms; and by increasing the amount of Tb , the secondary phase increases as the Y 123 phase decreases. But, for the Y 1-x Tb x Sr 2 Cu 2.7 Mo 0.3 O 7-δ samples, by increasing the amount of Tb doping, no impurity phase is detected in the XRD patterns. For both groups of samples, by increasing the amount of Tb , the normal resistivity increases, and the metallic behavior of the resistivity changes to semiconducting behavior. The magnetoresistance of Y 1-x Tb x Ba 2 Cu 3 O 7-δ was measured in different magnetic fields. The width of transition for the same values of magnetic field increases with the increase of Tb doping, indicating that with the increase of Tb , grains link weaker due to the increase in the amount of the secondary TbBaO 3 phase. The pinning energy has also been evaluated based on the thermally activated phase creep model.

Analysis of Selected Area Diffraction Patterns With Winjade

1998 ◽  
Vol 4 (S2) ◽  
pp. 342-343 ◽  
Author(s):  
S. D. Walck ◽  
P. Ruzakowski-Athey
Keyword(s):  
Single Phase ◽  
Xrd Analysis ◽  
Analysis Program ◽  
X Ray Diffraction ◽  
Program Module ◽  
Vast Number ◽  
One Dimensional ◽  
X Ray ◽  
Diffraction Patterns ◽  
Xrd Patterns

The analysis of Selected Area Diffraction (SAD) patterns that are collected from a single phase material having sufficient crystallites to provide continuous rings is relatively straightforward. However, when this condition is not met and there may be several phases present having rings of a spotty nature, the pattern is complex and can be quite difficult to analyze manually because of the vast number of discrete spots. WinJade from MDI is an X-ray diffraction (XRD) analysis program with an Electron Diffraction Program Module (EDPM) that can be used to aid in the analysis of SAD patterns. The EDPM produces Integrated Circular Density Plots (ICDP), which are one-dimensional intensity profiles plotted as a function of equivalent XRD 20 values or crystal d-spacings. These ICDP's can be overlayed with XRD patterns or with reference lines from the NIST and JCPDS crystalline databases for direct comparisons.

A model-independent maximum-entropy method for the inversion of small-angle X-ray diffraction patterns

1999 ◽  
Vol 32 (6) ◽  
pp. 1069-1083 ◽  
Author(s):  
J. A. Elliott ◽  
S. Hanna
Keyword(s):  
Maximum Entropy ◽  
Small Angle ◽  
Disordered Systems ◽  
Maximum Entropy Method ◽  
Structural Model ◽  
Entropy Method ◽  
X Ray Diffraction ◽  
X Ray ◽  
Model Independent ◽  
Diffraction Patterns

A model-independent maximum-entropy method is presented which will produce a structural model from small-angle X-ray diffraction data of disordered systems using no other prior information. In this respect, it differs from conventional maximum-entropy methods which assume the form of scattering entitiesa priori. The method is demonstrated using a number of different simulated diffraction patterns, and applied to real data obtained from perfluorinated ionomer membranes, in particular Nafion™, and a liquid crystalline copolymer of 1,4-oxybenzoate and 2,6-oxynaphthoate (B–N).

X-ray powder diffraction analysis of the heteropoly-molybdate (MoO2)0.5PMo14O42

2003 ◽  
Vol 18 (3) ◽  
pp. 236-239 ◽  
Author(s):  
L. Marosi ◽  
J. Cifré ◽  
C. Otero Areán
Keyword(s):  
Catalytic Activity ◽  
Diffraction Analysis ◽  
Computer Modeling ◽  
Powder Diffraction ◽  
Rietveld Analysis ◽  
Nitrogen Atmosphere ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns

The new heteropoly blue compound (MoO2)0.5PMo14O42, which is relevant in the context of catalytic activity of heteropoly-molybdates, was prepared by controlled thermolysis of (NH4)3PMo12O40 at 730 K in a nitrogen atmosphere. Powder X-ray diffraction analysis showed that this compound has a cubic unit cell, space group Pn3m (No. 224), with ao=11.795(2) Å, Z=2 and DXR=4.2466 g cm−3. Computer modeling and Rietveld analysis of powder diffraction patterns led to a proposed structure of the corresponding Keggin-cage unit PMo14O42.

An X-ray diffraction system with controlled relative humidity and temperature

1996 ◽  
Vol 11 (4) ◽  
pp. 288-289 ◽  
Author(s):  
H. Hashizume ◽  
S. Shimomura ◽  
H. Yamada ◽  
T. Fujita ◽  
H. Nakazawa ◽  
...  
Keyword(s):  
Relative Humidity ◽  
Room Temperature ◽  
Control Unit ◽  
Saturated Water Vapor ◽  
X Ray Diffraction ◽  
X Ray ◽  
Saturated Water ◽  
Sample Chamber ◽  
Diffraction Patterns ◽  
Xrd Patterns

A system enabling X-ray diffraction patterns under controlled conditions of relative humidity and temperature has been devised and combined with an X-ray powder diffractometer. Relative humidity in the sample space is controlled by mixing dry N2 gas with saturated water vapor. Temperatures of the sample and inner wall of the sample chamber are monitored by two attached thermocouples and the information was fed back to the control unit. Relative humidity between 0% and the 95%, and temperature between room temperature and 60 °C can be controlled. All parameters including those for XRD are programmable and the system runs automatically. The function of the system was checked by recording the XRD patterns of montmorillonite (a clay mineral) and NaCl under increasing and decreasing relative humidity.

A structural model for charoite

2009 ◽  
Vol 73 (5) ◽  
pp. 883-890 ◽  
Author(s):  
I. V. Rozhdestvenskaya ◽  
T. Kogure ◽  
E. Abe ◽  
V. A. Drits
Keyword(s):  
Structural Model ◽  
High Resolution Electron Microscopy ◽  
Tubular Structures ◽  
X Ray Diffraction ◽  
X Ray ◽  
Selected Area Electron Diffraction ◽  
Resolution Electron ◽  
Xrd Patterns ◽  
Silicon Oxygen ◽  
Monoclinic Cell

AbstractThe crystal structure of charoite was investigated mainly by using selected-area electron diffraction (SAED), X-ray diffraction (XRD) and high-resolution electron microscopy (HREM). SAED and XRD patterns indicate that the structure has a monoclinic cell: a = 32.296, b = 19.651, c = 7.16 Å, β = 96.3° and V = 4517 Å3. The space group inferred from systematic absences and HREM images is P21/m. A model of the charoite structure is proposed that is based on the features of related Ca-alkaline silicate structures and HREM images. The structure of charoite consists of three different silicon-oxygen radicals (polymerized SiO4 tetrahedra) which are located between Ca polyhedra. Two of these radicals form continuous tubular structures comprising pectolite-like tetrahedral chains. Calcium polyhedra are joined to form blocks, each of which consists of four columns sharing edges and apices. Potassium and H2O molecules are probably located inside the tubular silicate radicals. From these results, a general formula is derived: K6-7(Ca,Na)18[(Si6O17)(Si12O30)(Si18O45)](OH,F)2.nH2O with two formula units in the unit cell (Z = 2).

Nano-Sized Zirconium Carbides: Synthesis, Characterisation and Irradiation

2005 ◽  
Vol 908 ◽  
Author(s):  
Mickaël Dollé ◽  
Dominique Gosset ◽  
Christine Bogicevic ◽  
Guido Baldinozzi ◽  
Fabienne Karolak ◽  
...  
Keyword(s):  
Diffraction Method ◽  
Grazing Incidence ◽  
Rietveld Analysis ◽  
Metal Carbides ◽  
X Ray Diffraction ◽  
Waste Production ◽  
Nuclear Plants ◽  
Volume Swelling ◽  
Diffraction Patterns ◽  
New Generation

AbstractThe projects of a new generation of nuclear plants with improved yield and drastical reduction of waste production make necessary the development of materials able to withstand high temperature (1000-1200°C) in normal conditions. New materials such as the refractory transition metal carbides are then considered. These materials have a ceramic-like, brittle behaviour. Their mechanical properties might be improved by decreasing the particles size at a nanometer level. The behaviour under irradiation of such nano-sized materials have then to be compared with classical micro-sized ones. High density, nano-sized materials have been obtained by two different sintering techniques. In order to simulate neutron irradiation, the samples were irradiated with low energy heavy ions. Consequently, the damaged material has a low thickness (100-200 nm), requiring surface analysis methods. Here, the grazing incidence X-ray diffraction method is used. From a Rietveld analysis of the diffraction patterns, the micro-sized materials show a linear volume swelling in the range 20-40 dpa in the Zr sublattice. Nano- and micro-sized materials both show high internal distortions.

New complete assignment of X-ray powder diffraction patterns in graphitic carbon nitride using discrete Fourier transform and direct experimental evidence

2017 ◽  
Vol 19 (38) ◽  
pp. 26072-26084 ◽  
Author(s):  
Bo-wen Sun ◽  
Hong-yu Yu ◽  
Yong-jing Yang ◽  
Hui-jun Li ◽  
Cheng-yu Zhai ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Experimental Evidence ◽  
Powder Diffraction ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complete Assignment ◽  
Diffraction Patterns ◽  
Xrd Patterns

To date, there have been only a few studies focusing on the assignment of X-ray diffraction (XRD) patterns in graphitic carbon nitrides (g-C3N4) and contradictory determination for a broad peak around 12°–14° has been perplexing.

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