Powder3D: An easy to use program for data reduction and graphical presentation of large numbers of powder diffraction patterns

2006 ◽  
Vol 2006 (suppl_23_2006) ◽  
pp. 231-236 ◽  
Author(s):  
B. Hinrichsen ◽  
R. E. Dinnebier ◽  
M. Jansen
Keyword(s):  
Powder Diffraction ◽  
Data Reduction ◽  
Large Numbers ◽  
Diffraction Patterns ◽  
Graphical Presentation

Indexing Powder Patterns from Relative Axial Dimensions

1990 ◽  
Vol 5 (2) ◽  
pp. 61-63
Author(s):  
Ben Post ◽  
W. Frank McClune
Keyword(s):  
Data Base ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Single Phase ◽  
Unit Cell ◽  
X Ray ◽  
Large Numbers ◽  
Diffraction Patterns ◽  
Goniometric Measurements ◽  
The One

The usefulness of an X-ray powder diffraction data base, such as the one published by the International Centre for Diffraction Data, is largely dependent on continued additions of indexed powder patterns of single-phase materials of interest to data-base users. The single-phase character of a specimen is generally established by using known values of the unit cell constants to index all its powder pattern lines.In this manuscript we describe indexing procedures based on crystal data which provide only relative values of the cell dimensions, rather than the absolute values usually considered to be essential to the indexing process. To the best of our knowledge, the use of such data for indexing powder diffraction patterns has generally been overlooked or ignored by X-ray crystallographers. We refer to the large numbers of goniometric measurements of crystals which have been published both before, and since, the discovery of X-ray diffraction. These provide useful descriptions of chemical and physical properties of crystals as well as measurements of relative dimensions of unit cell axes. The latter are presented in the form of a/b, b/b and c/b, together with the interaxial angle or angles, if the cell is nonorthogonal.

The Quality of X-ray Diffraction Standards for Phosphate Minerals and the Degree of Success in Computer Identification

1984 ◽  
Vol 28 ◽  
pp. 305-308
Author(s):  
Frank N. Blanchard
Keyword(s):  
Data Base ◽  
Powder Diffraction ◽  
Data Reduction ◽  
Phase Identification ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
X Ray ◽  
Diffraction Patterns ◽  
Computer Identification

Sixty-five years ago Hull first described X-ray powder diffraction as a means of phase identification, and 45 years ago Hannawalt and co-workers compiled the first catalogue of powder diffraction patterns, which has evolved into a file of about 44,000 patterns (the X-ray Powder Diffraction File or PDF). The Hannawalt method of manually searching the PDF is a time-tested, effective tool in seeking a match between an unknown pattern and its correct counterpart(s) in the PDF. Recently, computerized powder diffractometers with software to perform data reduction and search the PDF have become relatively common, and these systems offer tremendous potential for rapid and accurate phase identification in simple and complex systems where the data base may include 44,000 patterns.

Two computer programs for the automatic analysis of powder diffraction patterns

1995 ◽  
Vol 28 (5) ◽  
pp. 646-649 ◽  
Author(s):  
S. M. Clark
Keyword(s):  
Phase Transition ◽  
Ammonium Chloride ◽  
Powder Diffraction ◽  
Kinetic Studies ◽  
Tricalcium Silicate ◽  
Automatic Analysis ◽  
Powder Pattern ◽  
Large Numbers ◽  
Diffraction Peaks ◽  
Diffraction Patterns

Two programs for the automatic analysis of large numbers of powder diffraction patterns have been developed. The first, PEAKFIT, fits functions describing the diffraction peaks and baseline to single or multiple peaks in a number of predefined regions of each powder pattern. The second, FULFIT, fits the entire powder pattern with a combination of functions describing the diffraction peaks and background. The use of these programs is illustrated with data analysed as part of kinetic studies of the I–II phase transition in ammonium chloride and the hydration of tricalcium silicate.

High-throughput powder diffraction V: the use of Raman spectroscopy with and without X-ray powder diffraction data

2009 ◽  
Vol 42 (4) ◽  
pp. 706-714 ◽  
Author(s):  
Gordon Barr ◽  
Gordon Cunningham ◽  
Wei Dong ◽  
Christopher J. Gilmore ◽  
Takashi Kojima
Keyword(s):  
Raman Spectroscopy ◽  
Powder Diffraction ◽  
High Throughput ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Large Numbers ◽  
Individual Differences Scaling ◽  
Diffraction Patterns ◽  
The Individual ◽  
Related Compounds

In high-throughput crystallography it is possible to accumulate large numbers of powder diffraction patterns on a series of related compounds, often polymorphs, salts or co-crystals. In previous papers [Gilmore, Barr & Paisley (2004).J. Appl. Cryst.37, 231–242; Barr, Dong & Gilmore (2004).J. Appl. Cryst.37, 243–252] it has been shown how such data can be analysed by generating an (n×n) correlation matrix,ρ, by correlatingnfull powder diffraction patterns, point by point. Theρmatrix is used as a source of dendrograms and metric multidimensional plots in three or more dimensions which classify the patterns into sets related by similarity. In this paper, it is shown how Raman spectroscopy data can be used by themselves or as an adjunct to powder diffraction data by combining the two techniques using the individual differences scaling method (INDSCAL) of Carroll & Chang [Psychometria, (1970),35, 283–319]. The method is very robust, and can be extended to other forms of spectroscopy. It is available as an option in the commercialPolySNAP3computer program.

Use of Neutron Diffraction for Describing Texture of Isostatically-Pressed Molybdite Powders

2005 ◽  
Vol 105 ◽  
pp. 83-88 ◽  
Author(s):  
H. Sitepu ◽  
Heinz Günter Brokmeier
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Powder Diffraction ◽  
Quantitative Description ◽  
Neutron Powder Diffraction ◽  
Powder Diffraction Data ◽  
Neutron Powder Diffraction Data ◽  
Pole Figures ◽  
Diffraction Patterns ◽  
Excellent Tool

The modelling and/or describing of texture (i.e. preferred crystallographic orientation (PO)) is of critical importance in powder diffraction analysis - for structural study and phase composition. In the present study, the GSAS Rietveld refinement with generalized spherical harmonic (GSH) was used for describing isostatically-pressed molybdite powders neutron powder diffraction data collected in the ILL D1A instrument. The results showed that for texture in a single ND data of molybdite the reasonable crystal structure parameters may be obtained when applying corrections to intensities using the GSH description. Furthermore, the WIMV method was used to extract the texture description directly from a simultaneous refinement with 1368 whole neutron diffraction patterns taken from the sample held in a variety of orientations in the ILL D1B texture goniometer. The results provided a quantitative description of the texture refined simultaneously with the crystal structure. Finally, the (002) molybdite pole-figures were measured using the GKSS TEX2 texture goniometer. The results showed that neutron diffraction is an excellent tool to investigate the texture in molybdite.

Disorder in Layered Hydroxides: Diffax Simulation of the X-ray Powder Diffraction Patterns of Nickel Hydroxide

2003 ◽  
Vol 51 (5) ◽  
pp. 570-576 ◽  
Author(s):  
T. N. Ramesh ◽  
R. S. Jayashree ◽  
P. Vishnu Kamath
Keyword(s):  
Powder Diffraction ◽  
Nickel Hydroxide ◽  
X Ray ◽  
Diffraction Patterns

Two examples of quantitative analysis by simulated X-ray powder diffraction patterns

Clay Minerals ◽  
1982 ◽  
Vol 17 (4) ◽  
pp. 393-399
Author(s):  
C. E. Corbato ◽  
R. T. Tettenhorst
Keyword(s):  
Quantitative Analysis ◽  
Pattern Matching ◽  
Powder Diffraction ◽  
X Ray ◽  
Quantitative Estimates ◽  
Powder Diffractometer ◽  
Alternative Method ◽  
Two Samples ◽  
Natural Mixture ◽  
Diffraction Patterns

AbstractQuantitative estimates were made by visually matching computer-simulated with experimental X-ray powder diffractometer patterns for two samples. One was a natural mixture of dickite and nacrite in about equal proportions. The second sample contained mostly quartz with corundum and mullite in small (0.5–1%) amounts. Percentages deduced from pattern matching agreed to within ±10% of the weight fractions of the components determined by an alternative method of analysis.

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