Chemistry 995 - Modern Powder
Diffraction Techniques
Instructor - Patrick Woodward
This site originated from my
teaching of a course centered primarily around the use of powder
diffraction techniques in chemistry applications. I have
constructed the site in a manner that will hopefully allow people
to use it as a resource and even as a self tutorial for learning
how to apply techniques of modern powder diffration. The use of
data sets for analysis are included specifically for the latter
purpose. I have borrowed a number of data sets from the default
data sets that come with various programs (most notably X-fit).
If that has offended anyone, please let me know and I will remove
them. Finally, I must warn you that many aspects of this site are
still works in progress as of this writing (March 2002). I hope
to keep updating it, but I make no promises. I would be glad to
hear from people who find certain aspects of the site worthwhile.
Selected Lecture Notes (Not yet
finished)
Data Sets for Analysis
Autoindexing
- Details
of the Assigned Excercise
- Data Set 1 (X-Fit
Format, Use
Cuka1.lam file, monochromatic lab data wavelength
= 1.54056 A)
- Data Set 2 (X-Fit
Format, Use
Cuka1.lam file, but keep in mind wavelength = 0.8000
A, synchrotron data)
- Data Set 3 (X-Fit
Format, Use
Cuka_5.lam file, Cu Ka1/Ka2
Data)
- Data Set 4 (X-Fit
Format, Use
Cuka1.lam file, but keep in mind wavelength = 1.315
A, synchrotron data)
- Solutions
Rietveld
Refinement
Structure Solution
- Details of the Assigned
Exercise
- Data Set 1, Laboratory
Ka1/Ka2 Data, Composition = Ba3TiFe2O9, [Data Set
3 from Autoindexing]
- Data Set 2,
Synchrotron Data (Lam = 1.315A), Composition = Pb(C2O4),
[Data Set 4 from Autoindexing]
- Solutions
Size/Strain
Analysis
Software Downloads and Tutorials
Many thanks to the authors of these
programs for making them freely available to the academic
community. Also to Lachlan Cranswick and the ccp14 project for
collecting them all in a central location. Thanks to all of the
above parties for providing very useful web tutorials on the use
of the programs.
- Peak Fitting - XFit (by Coelho and Cheary)
- Autoindexing - Crysfire (by Robin Shirley)
- Space Group Assignment and
Unit Cell Refinement - Chekcell (by Jean Laugier and Bernard Bochu)
- Powder Pattern Simulation - Powdercell (by Werner Kraus and Gert Nolze)
- Data File Format Conversion - Powder (by Nita Dragoe)
- Rietveld Refinement - GSAS Gui (by Alan Larson & Bob Von
Dreele, GUI by Brian Toby)
- Reciprocal Space Structure
Solution - EXPO/Sirpow (by Carmelo Giacovazzo and the
IRMEC Group at Bari, Italy)
- Line Profile Analysis - Breadth (by Davor Balzar)
- Perovskite Structure
Prediction - SPuDS (by Mike Lufaso and Pat Woodward)
Please go to the ccp14 web site for an extensive listing of additional
programs, tips for powder diffraction, and a wealth of
information. No offense intended to those programs not listed
here, as some are very good.
Useful Links