Oct 2 – 6, 2023
ILL4
Europe/Paris timezone
The registration will be open until 24 September

Programme

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