Programme: |
Monday 31 March, 2025 |
9:00 - 9:20. Welcome
9:20 - 10:30. Introduction to the FullProf Suite
General introduction to the programs of the FullProf Suite. Web site: downloading the suite and individual programs. The use of the FPS_Toolbar for accessing the programs. Consulting the manuals and documentation. WinPLOTR program (visualising diffraction patterns, peak detection and peak fit, exporting background, visualisation of 3D plots, 2D detectors, etc.).
10:30 - 11:00. Coffee break
11:00 - 12:30. Introduction to the mathematical description of powder diffraction patterns
Peak shapes. Sample contribution to broadening (microstructure). Use of an instrumental resolution function file for assessing the microstructure. Size and strain effects.
12:30 - 14:00. Lunch
14:00 - 15:30. Introduction to FullProfAPP
General Information.
- Download and installation.
- Accessing the online manual.
- Step by step walkthrough of the graphical interface and the different options to perform quantitative phase analysis.
15:30 - 16:00. Coffee break
16:00 - 17:30. Indexing protocol in WinPLOTR as interface for Dicvol, Ito and Treor
18:00 Welcome dinner: Wine and Cheese buffet
In the ILL 4 entrance hall, on the ground floor, in front of the chadwick Amphitheatre
Tuesday 1 April, 2025 |
9:00 - 10:30. Rietveld refinements.
Brief introduction to the Rietveld method. Structural models: the expressions of structure factors in the case of simple crystal structures.
How to prepare a PCR file using AMPLIMODES.
Examples of Rietveld refinements.
10:30 - 11:00. Coffee break
11:00 -12:30. Strategies for Rietveld refinement
12:30 - 14:00. Lunch
14:00 - 15:30. Exercises with the toolbar and WinPLOTR. Indexing and Rietveld refinement.
Convert-CIF to PCR, the program CIFs_to_PCR.
Indexing powder patterns.
Fitting utilities in WinPLOTR-2006.
Creation of Instrumental Resolution Function files for CW diffractometers.
15:30 - 16:00. Coffee break
16:00 - 17:30. Exercises with FullProfAPP
Example of the qualitative and quantitative phase analysis of Egyptian makeups.
- Download candidate phases from online database.
- Perform a full-profile phase search analysis to extract the constituent phases.
- Introduction to the ‘Automatic Rietveld Refinement Protocol’ window.
Wednesday 2 April, 2025 |
9:00 - 9:30. Simulated Annealing. Introduction to the GLOpSAnn program
The use of simulated annealing for solving and adjusting complex structures. Introduction to the program GLOpSAnn. Examples.
9:30 - 10:30. Sequential refinements
Sequential refinements. The setting up of a sequential refinement using FullProfAPP.
10:30 - 11:00. Coffee break
11:00 - 11:30. Bond Valence Landscapes
Introduction to the programe BondStr
11:30 - 12:30. Practical session on Sequential refinements
- Example of phase separation in LFP
12:30 - 14:00. Lunch
14:00 - 15:30. Rietveld refinements with microstructural effects.
Exercises on microstructure analysis: MgAl2O4 spinel, Nd2NiO4, etc.
Exercises using symmetry modes from AMPLIMODES.
15:30 - 16:00. Coffee break
16:00 - 17:30. Exercises with FullProfAPP
- Setting up microstructural analysis with FullProfAPP.
- Example of phase separation in LFP
- Setting up Bond-Valence Sum calculations and other options of the ‘Manual Refinement’ window.
19:00. School dinner at the Restaurant L'Épicurien
Meeting point at the ILL entrance (EPN Campus entrance) at 18:15. Tram ticket is provided by the organizers.
Tram B (direction Gières, Plaine des Sports) - Stop : "Notre-Dame Musée" (after around 7 stops) ; and then 5 minutes walk
Thursday 3 April, 2025 |
9:00 - 10:30. Introduction to the FAULTS program
Diffraction pattern of materials with periodicity only in two dimensions. Stacking faults, turbostratic structures. Probabilistic description.
How to use the FAULTS program. Construction of the input control file.
10:30 - 11:00. Coffee break
11:00 - 12:30. Practical session on FAULTS-I
Stacking faults in graphite.
12:30 - 14:00. Lunch
Afternoon (Practical IV)
14:00 - 15:30. Exercises with FAULTS-II.
Stacking faults in LiNiO2
15:30 - 16:00. Coffee break
16:00 - 17:30. Exercises with FAULTS-III.
Stacking faults in Li2MnO3. Building a FAULTS structural model for monoclinic (or triclinic) structures.
Friday 4 April, 2025 |
9:00 - 9:30. Recent Advances and New Features in the FullProf Suite
Visualization and calculation tools.
9:30 - 10:30. Questions and Practical session
Discussion on previous sessions. Questions. Problems …
10:30 - 11:00. Coffee break
11:00 - 12:30. Practical session on previous and/or provided exercises
Continuation with previous exercises, open questions, and discussion.
12:30 - 13:00. Closing Session
