Programme for the 2nd 2023 FullProf School dedicated to the analysis of Energy Materials |
Monday 2 October, 2023 |
Morning
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.). Indexing powder diffraction patterns (with the indexing programs: DICVOL04, TREOR-90, etc.
10:30 – 11:00. Coffee break
11:00 – 12:30. 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.
12:30 – 14:00. Lunch
Afternoon (Practical I)
14:00 –15:30. Exercises with the toolbar and WinPLOTR. Indexing.
Convert-CIF to PCR, the program CIFs_to_PCR. Indexing powder patterns.
15:30 – 16:00. Coffee break
16:00 – 17:30. Continuation of the exercises.
Fitting utilities in WinPLOTR-2006. Creation of Instrumental Resolution Function files for CW diffractometers
18:00 Welcome dinner (Wine and Cheese)
Ground floor at ILL4, in the entrance hall.
Tuesday 3 October, 2023 |
Morning
9:00 – 10:30. Introduction to the mathematical description of powder diffraction patterns
Peak shapes. Sample contribution to broadening (microstructure). Brief introduction to the Rietveld method. Structural models: the expressions of structure factors in the case of simple crystal structures.
10:30 – 11:00. Coffee break
11:00 – 12:30. Bilbao Crystallographic Server-I
Use of the structural programs of the Bilbao Crystallographic Server. Group-Subgroup relations of space groups. Structure Utilities.
12:30 – 14:00. Lunch
Afternoon (Practical II)
14:00 –15:30. Rietveld refinements.
Use of an instrumental resolution function file for assessing the microstructure. Size and strain effects. Examples of Rietveld refinements.
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 4 October, 2023 |
Morning
9:00 – 10:30. Microstructure. Bond-Valence. Practical demonstrations
Microstructural studies, from mathematical foundations to real examples.
Bond-Valence Energy-landscapes a simple computing tool for assessing ionic conductivity in battery materials. The use of the program Bond_Str
10:30 – 11:00. Coffee break
11:00 – 12:30. Bilbao Crystallographic Server-II
Practical use of the programs: SUBGROUPS, PSEUDO, AMPLIMODES, etc.
12:30 – 14:00. Lunch
Afternoon (Practical III)
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
FullProfAPP practical.
- 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.
Thursday 5 October, 2023 |
Morning
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 6 October, 2023 |
Morning
9:00 – 9:45. Simulated Annealing. Introduction to the GLOpSAnn program
The use of simulated annealing for solving and adjusting complex structures. Introduction to the program GLOpSAnn.
9:45 – 10:30. Sequential refinements
Sequential refinements. The setting up of a sequential refinement using FullProfAPP.
10:30 – 11:00. Coffee break
11:00 – 12:30. Practical session on previous and/or provided exercises (I)
Continuation with previous exercises, open questions, and discussion.
12:30 – 14:00. Lunch
Afternoon (Practical V)
14:00 –15:30. Practical session on previous and/or provided exercises (II)
Continuation with previous exercises, open questions, and discussion.
15:30 – 16:00. Coffee break
16:00 – 17:00. Practical session on previous and/or provided exercises (III)
Continuation with previous exercises, open questions, and discussion.
17:00 – 17:30. Closing session
