Programme

Preliminary Programme:

Monday 21st October, 2019

09:00 - 10:00 Registration

10:00 - 12:00

School Presentation by Juan Rodriguez-Carvajal (ILL)

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, etc…

12:00 - 14:00 Lunch (ILL Canteen)

14:00 - 15:30

Thierry Roisnel (SPM-ISCR, CNRS)

WinPLOTR program (visualising diffraction patterns, peak detection and peak fit, exporting background, visualisation of 3D plots, 2D detectors, etc.)

15:30 - 16:00 Coffee break

16:00 - 16:30

Thomas Hansen (ILL)

Indexing powder diffraction patterns (with the indexing programs: DICVOL04, TREOR-90, etc).

Clemens Ritter (ILL)

Strategy for Rietveld refinements: an overview from data acquisition to a full data process using FullProf suite

16:30 - 18:15

Pierre Bordet (Institut Néel, CNRS)

Ab initio structure determination using powder diffraction. Direct methods, Fourier methods, Charge Flipping, real space methods (Monte Carlo and simulated annealing).

 

18:30 - 20:30 Welcome reception: Wine and Cheese buffet and Poster Session

Tuesday 22sd October, 2019

09:00 - 10:15

Juan Rodriguez-Carvajal (ILL)

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 and magnetic structures.

10:15 - 10:45 Coffee break

10:45 - 12:30 Practical session

Proposed exercises:

Introduction to WinPLOTR (number 0)

Convert-CIF to PCR (number 1)

Instrumental Resolution Function CW (number 5)

12:30 - 14:00 Lunch (ILL Canteen)

14:00 - 15:00

Juan Rodriguez-Carvajal (ILL)

Magnetic structures. Description of magnetic structures using the formalism of propagation vectors. Symmetry analysis: Magnetic Space Groups and Representation theory.

15:00 - 16:00 Practical session

Proposed exercises:

Crystal structure determination of Y2O3 (number 3)

Introduction to Magnetic Structure determination (number 10)

16:00 - 16:30 Coffee break

16:30 - 17:30

Clemens Ritter (ILL)

The program BasIreps, use and interpretation of the output files.

Juan Rodriguez-Carvajal (ILL)

Utilities for magnetic space groups.

17:30 - 18:30 Practical session

Proposed exercise:

Rietveld refinement of Co-doped YBCO (number 4)

Introduction to Magnetic Structure determination (number 10) (continuation)

Wednesday 23tr October, 2019

09:00 - 10:15

Juan Rodriguez-Carvajal (ILL)

Microstructural studies, from mathematical foundations to real examples.

10:15 - 11:00

Nebil A. Katcho (ILL)

Bond-Valence Energy-landscapes a simple computing tool for assessing ionic conductivity in battery materials

11:00 - 18:00 Excursion and Lunch

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12:30 Lunch in Pont-en-Royans

https://workshops.ill.fr/event/162/attachments/60/277/38PONT-ROYANS_100.jpg

 

15:00 Visit of the Grotte the Choranche

https://workshops.ill.fr/event/162/attachments/60/277/38PONT-ROYANS_100.jpg

Thursday 24th October, 2019

Specialised topics

9:00 - 10:15

Juan Rodriguez-Carvajal (ILL)

Overview of Symmetry Modes refinements using FullProf + AMPLIMODES (BCS)

10:15 - 10:45 Coffee break

10:45 - 12:30 Practical session

Proposed exercises:

Symmetry Modes (number 13)

Study of the micro-structural effects by powder diffraction (number 14) (continuation)

Different examples of Magnetic Structures (number 12) (continuation)

12:30 - 14:00 Lunch (ILL Canteen)

14:00 - 16:30 Interactive session

Along this Interactive session, some brief presentation will be carried out in order to explain/clarify specific details or to address general difficulties or doubts (practical and/or theoretical). Depending on the demand of attendees, during this session useful tools on other topics, for instance magnetic structures, symmetry modes, etc., may also be presented.

16:00 - 16:30 Coffee break

16:30 - 18:30 Interactive session (continuation)

 

Friday 25th October, 2019

09:00 - 10:15

Montse Casas-Cabanas (CIC energiGUNE)

Introduction to the FAULTS program

10:15 - 10:45 Coffee break

10:45 - 12:00

Practical session

Stacking faults in graphite. Marine Reynaud (CIC energiGUNE), Montse Casas-Cabanas (CIC energiGUNE) and Jon Serrano (CIC energiGUNE)

12:00 - 14:00 Lunch (ILL Canteen)

14:00 - 16:00

Practical session

Stacking faults in LiNiO2 Marine Reynaud (CIC energiGUNE) and Montse Casas-Cabanas (CIC energiGUNE)

16:00 - 16:30 Coffee break

16:30 - 18:30

Practical session

Stacking faults in Li2MnO3. Building a FAULTS structural model for monoclinic (or triclinic) structures. Marine Reynaud (CIC energiGUNE) and Montse Casas-Cabanas (CIC energiGUNE)

Saturday 26th October, 2019

9:00 - 10:30

Juan Rodriguez-Carvajal (ILL)

Super space group formalism (nuclear and magnetic)

10:30 - 11:00 Coffee break

11:00 - 11:45

Interactive session

Along this Interactive session, some brief presentation will be carried out in order to explain/clarify specific details or to address general difficulties or doubts (practical and/or theoretical). Depending on the demand of attendees, during this session useful tools on other topics, for instance magnetic structures, symmetry modes, etc., may also be presented.

11:45 - 12:15 Feedback and closing session

 

 

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