Programme:
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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 - 17:30
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
17:30 - 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
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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)
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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
15:00 Visit to the Grotte de Choranche
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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)
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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) and, Montse Casas-Cabanas (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
