(This Webpage Page in No Frames Mode)

[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]

[Back to Index of CCP14 Related Posters and Talks]

AXAA - Australian X-ray Analytical Association - 2002 Schools and Conference, Newcastle, NSW, Australia - Wednesday 13th February 2002 - XRD Stream GP2 - 1:30pm - The CCP14 Project: - software for X-ray diffraction analysts

by Lachlan M. D. Cranswick

AXAA 2002

This page is located at http://www.ccp14.ac.uk/poster-talks/axaa2002/


Click here to start


Table of Contents

The CCP14 Project: - software for X-ray diffraction analysts.

Notes Free Zone - they are on the web - http://www.ccp14.ac.uk/poster-talks/axaa2002/

Talk Aims

Aims of the EPSRC funded CCP14 Project

The risks of not knowing what you don’t know

Why bother knowing about a variety of X-ray diffraction software

Why bother knowing about a variety of MODERN software?

Why bother looking into diffraction techniques you have not tried before?

What do we need from the diffraction data in this geosciences example?

Solution for mass unit cell refinement of data with overlapping peaks, multiple phases, etc, etc.

Using the right crystallographic method can make the difference!

Rietica: results of the volume of Oxygen and the earth’s other core

Talk Agenda

Phase Identification/Search Match for Powder Diffraction

Phase Identification/Search Match for Powder Diffraction 2 of 3 - Identifying an organic - DL-Valine

Phase Identification/Search Match for Powder Diffraction 3 of 3 - Multiphase mixture: Flourite, Corundum, Zincite

Sample Preparation and Data Collection

Variable Count Time data collection

VCT Literature References

VCT for trace Phase ID (1 of x) - Fixed Count Time data - (data collected by Jeremy Cockcroft)

VCT for trace Phase ID (1 of x) - Variable Count Time data (displayed as FCT) - (data collected by Jeremy Cockcroft)

VCT for trace Phase ID (1 of x) - Fixed Count Time data (zoomed) -

VCT for trace Phase ID (1 of x) - Variable Count Time data (displayed as FCT) -

Variable Count Time applications

VCT to aid in profile fitting (1 of 3) - Fixed Count Time -

VCT to aid in profile fitting (2 of 3) - Variable Count Time -

VCT to aid in profile fitting (3 of 3) - Overlaying VCT and FCT -

VCT Data Collection Strategies?

Where is VCT Data Collection?

Has the structure been solved already? - Crystallographic Structure Databases

ICSD via the Web

Powder Data Conversion / Importing Data

Structure Importing, Conversion and Transformation

Powder Diffraction Utility Software

Peak Profiling - (indexing, unit cell refinement, size/strain, etc)

Peak Profiling: Crystallite size and strain using Fundamental Parameters peak profiling in XFIT

XFIT Fundamental Parameters peak profiling compared to empirical Peak Fitting - Powder Indexing FOM Results

Peak Profiling and Analysis using WinFIT by Stefan Krumm - (profile fitting, size/strain analysis)

Powder Indexing - a non trivial endeavour

Powder Indexing - the "Crysfire" suite

Chekcell: Interpreting Crysfire Summary Files: - Powder Indexing and Spacegroup Assignment

Chekcell : automatic cell and spacegroup searching

Chekcell: "integration" of Ton Spek and A. Meetsma’s Le Page

Chekcell: GUI Cell transformation

Chekcell: example of using Le Page

Why doesn’t this powder sample index?

Some Alternatives to Crysfire: Winplotr, PowderX

Unit Cell Refinement

Unit Cell Refinement - what is needed

CELREF for Unit Cell Refinement

Using CELREF for Unit Cell Refinement - Loading the raw data file (optional)

Using CELREF for Unit Cell Refinement - Loading the peak listing file

Using CELREF for Unit Cell Refinement - Load or input the cell and spacegroup

Using CELREF for Unit Cell Refinement - Auto-match peak positions to HKLs

Using CELREF for Unit Cell Refinement - Perform the refinement

CELREF for Unit Cell Refinement on one phase in a multiphase sample

UNITCell refinement with internal standard - (such as NBS/NIST Silicon)

UNITCell refinement : fundamental parameters fitting vs empirical fitting

Full Profile Fitting (Powder)

Rietica Rietveld - Le Bail full profile fitting

Le Bail full profile fitting - Rietica Rietveld - 2 of 2

Unit Cell Refinement: Mass Le Bail fitting: multi-phase - overlapping patterns

Le Bailing fitting : Knowing the limitations! - Synchrotron data with position calibration problems

Le Bail full profile fitting on standard laboratory data

Materials Analysis Rietveld/Texture Software

Structure Refinement using Powder Diffraction Data - (Rietveld Refinement)

Rietveld Programs - Rietica by Brett Hunter

Mentioning GSAS Rietveld: Some Relevant Background

GSAS : Solving and refining a protein from powder data

GSAS : Combined refinement on both XRD and Neutron

Brian Toby’s EXPGUI Interface for GSAS

MAUD for Java : GPL’d - can be used by all!

Rietveld: Rod Hill and Ian Madsen VCT data collection

Quantitative Phase Analysis

For trace quantitative analysis, variable count time on the trace peaks that matter could be beneficial - if your data collection software allows you to.

Peak profiling on trace peaks is difficult with fixed count time! Same goes with Rietveld fitting of trace phases.

pThus Peak profiling on trace peaks can be made easier by using Variable Count time methods

Quantitative Phase Analysis - is it routinely easy?

Powder diffraction pattern calculation - Poudrix for Windows

Powder diffraction pattern calculation - Powder Cell for Windows

Simulating multiple phase patterns with Powder Cell

Simulating multiple phase patterns with Powder Cell - Open the phase / crystal structure using File Load: - (in this case : anatase and rutile)

Change the diffraction conditions as required using the "Diffraction, Experiment" menu

At this point, what would the diffraction pattern of 1% Anatase in Rutile look like - use the "Diffraction Phase Options"

Then OK to calculate the diffraction pattern of 1% Anatase in Rutile

Then OK to calculate the diffraction pattern of 1% Anatase in Rutile : zoomed data

Then OK to calculate the diffraction pattern of 1% Anatase in Rutile : change Number of Half Widths

Then OK to calculate the diffraction pattern of 1% Anatase in Rutile : Recalculate

"Freeware" for photorealistic hardcopy output of structures - GRETEP and Povray

GRETEP - rendered structure

Struplo for for Windows by Louis Farrugia - Freeware Polyhedral Structure Drawings

Freeware for photorealistic hardcopy output of structures - Struvir by Armel Le Bail for Polyhedral Structure Drawings via VRML (Virtual Reality Modeling Language)

Freeware for photorealistic hardcopy output of structures - Balls and Sticks by Sung J. Kang & Tadashi C. Ozawa

Dual Boot UNIX / Windows PC and Crystallographic Nexus CD-ROMs for those isolated from the internet

Some Other Web Resources

Summary

Author: Lachlan Cranswick, CCP14 Project, School of Crystallography, Birkbeck University of London, UK.

Email: l.m.d.cranswick@dl.ac.uk

Home Page: http://www.ccp14.ac.uk

Download presentation source | Download ZIPPED presentation source


[Back to Index of CCP14 Related Posters and Talks]

[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]

(This Webpage Page in No Frames Mode)

If you have any queries or comments, please feel free to contact the CCP14