ЯÉCIPROCS > Réunions / ANF > 30 septembre - 4 octobre 2024 (Oléron) > Programme prévisionnel de la formation


  ||||| ANF ЯÉCIPROCS : 30 septembre - 4 octobre 2024, Oléron
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"Utilisation des outils du Bilbao Crystallographic Server : application aux transitions de phase"

(Centre CAES du CNRS, La Vieille Perrotine, Oléron)


Programme prévisionnel
[.pdf]



  Lundi 30 septembre

19h00   Arrivée
20h00   Dîner

  Mardi 1er octobre

8h15 - 8h30   Introduction
8h30 - 10h30   Revision 1: Matrix calculus applied to crystallography [Mois Ilia Aroyo (Bilbao)]
  • Isometries and crystallographic symmetry operations
  • Crystallographic point- and space-group symmetry operations. Matrix-column presentation of symmetry operations
  • Symmetry elements: geometric elements and element sets
10h30 - 11h00   Pause café
11h00 - 13h00   Revision 2: Space-group symmetry [Mois Ilia Aroyo (Bilbao)]
  • Space groups and their descriptions in International Tables for Crystallography, Vol. A and in the Bilbao Crystallographic Server (BCS)
  • Transformations of the coordinate systems: change of origin and orientation. Conventional and non-conventional descriptions of space groups; ITA-settings.
  • CS computer databases and access tools to crystallographic symmetry data for space groups (GENPOS, WYCKPOS, IDENTIFY GROUP)
 
13h00 - 14h30   Déjeuner
 
14h30 - 16h30   Crystal-structure tools of the Bilbao Crystallographic Server [Mois Ilia Aroyo (Bilbao)]
  • Crystal-structure descriptions. Descriptions of crystal structures with respect to different ITA settings of the space groups (the program SETSTRU)
  • Equivalent crystal structure descriptions (the programs EQUIVSTRU). Crystal-structure descriptions compatible with symmetry reduction (the program TRANSTRU). Comparison btw different structure descriptions (the program COMPSTRU)
  • BCS: Hands-on session with the computer tools for crystal-structure descriptions
16h30 - 17h00   Pause café
17h00 - 19h00   Landau theory of phase transitions [Phillippe Rabiller (Rennes)]
 
19h30 - 20h00   Cocktail de bienvenue
20h00   Dîner

  Mercredi 2 octobre

8h00 - 10h00   Group-subgroup relations [Mois Ilia Aroyo (Bilbao)]
  • Group-subgroup relations between space groups. Domain-structure analysis in structural phase transitions
  • BCS: Hands-on session with the computer databases and computer tools in the study of group-subgroup relations of space groups (SUBGROUPGRAPH, HERMANN, WYCKSPLIT, MINSUP, SUPERGROUPS)
10h00 - 10h30   Pause café
10h30 - 13h00   Crystal-structure relationships [Juan Manuel Perez-Mato (Bilbao)]
  • Crystal-structure relationships. Family trees (Baernighausen trees) of crystal structures: arystotype (basic) and hettotypes (derivative structures). (STRUCTURE RELATIONS, SUBGROUPS (1st part))
  • Structural pseudosymmetry. Pseudosymmetry search for new ferroics. Application in structural phase transitions (PSEUDO)
 
13h00 - 14h30   Pause déjeuner
 
14h30 - 15h30   Revision 3: Representations of crystallographic groups (part 1) [Mois Ilia Aroyo (Bilbao)]
  • Review of basic definitions. Simple examples of point-group representations
  • Identity representation: Symmetry adapted crystal tensors (the program TENSOR)
15h30 - 15h45   Sponsor presentation (Bruker AXS)
20h00 - 21h30   Dîner

  Jeudi 3 octobre

8h30 - 9h30   Revision 3: Representations of crystallographic groups (part 2) [Mois Ilia Aroyo (Bilbao)]
  • Review of basic definitions. Simple examples of point-group representations
  • Identity representation: Symmetry adapted crystal tensors (the program TENSOR)
9h30 - 10h30   Representations of space groups (part 1) [Mois Ilia Aroyo (Bilbao)]
  • Representation of the translation group. Symmetry in reciprocal space: Brillouin zones and wave-vector symmetry types. Star of a representation. Little groups and small representations. Full-group representations of space groups
  • Representations of symmorphic and non-symmorphic groups. Subduced and direct-product representations of space groups
  • Hands-on session with the computer tools of representations of crystallographic groups of the Bilbao Crystallographic Server (KVEC, Representations SG, REPRES)
10h30 - 11h00   Pause café
11h00 - 12h00   Representations of space groups (part 2) [Mois Ilia Aroyo (Bilbao)]
  • Representation of the translation group. Symmetry in reciprocal space: Brillouin zones and wave-vector symmetry types. Star of a representation. Little groups and small representations. Full-group representations of space groups
  • Representations of symmorphic and non-symmorphic groups. Subduced and direct-product representations of space groups
  • Hands-on session with the computer tools of representations of crystallographic groups of the Bilbao Crystallographic Server (KVEC, Representations SG, REPRES)
12h00 - 13h00   Symmetry analysis of phase transitions (part 1) [Juan Manuel Perez-Mato (Bilbao)]
  • Representation theory tools in the analysis of phase transitions. Primary and secondary order parameters; couplings and hierarchy of modes
  • Order parameter direction and isotropy subgroups. Ferroelectric and ferroelastic phase transitions. Sequence of phase transitions (MECHANICAL REP, Get_irreps, SUBGROUPS (2nd part))
 
13h00 - 14h30   Déjeuner
 
14h30 - 15h30   Symmetry analysis of phase transitions (part 2) [Juan Manuel Perez-Mato (Bilbao)]
  • Representation theory tools in the analysis of phase transitions. Primary and secondary order parameters; couplings and hierarchy of modes
  • Order parameter direction and isotropy subgroups. Ferroelectric and ferroelastic phase transitions. Sequence of phase transitions (MECHANICAL REP, Get_irreps, SUBGROUPS (2nd part))
15h30 - 16h30   Symmetry-mode description of distorted structures (part 1) [Juan Manuel Perez-Mato (Bilbao)]
  • Symmetry-mode description of distorted structures.
  • Hands-on session with the computer tools of symmetry analysis of structural phase transitions of the Bilbao Crystallographic server (AMPLIMODES)
16h30 - 17h00   Pause café
17h00 - 18h00   Symmetry-mode description of distorted structures (part 2) [Juan Manuel Perez-Mato (Bilbao)]
  • Symmetry-mode description of distorted structures.
  • Hands-on session with the computer tools of symmetry analysis of structural phase transitions of the Bilbao Crystallographic server (AMPLIMODES)
18h00 - 18h45   Symmetry-mode description of distorted structures (part 3) [Juan Manuel Perez-Mato (Bilbao)]
  • Visualization of distortion modes with VESTA and/or Jmol
  • Structure refinement using symmetry modes: Combined use of AMPLIMODES and refinement programs (FullProf, JANA)
18h45 - 19h00   Sponsor presentation (Rigaku)
 
20h00 - 21h30   Dîner

  Vendredi 4 octobre

8h00 - 9h00   Symmetry-mode description of distorted structures (part 4) [Pierre-Emmanuel Petit, Olivier Hernandez (Nantes)]
  • Structure refinement using symmetry modes: Combined use of AMPLIMODES and FullProf)
9h00 - 10h00   Final session with BCS program and tools (part 1) [Juan Manuel Perez-Mato and Mois Ilia Aroyo (Bilbao)] [Juan Manuel Perez-Mato (Bilbao)]
  • Final additional hands-on session with BCS programs and tools (programs to be decided depending on the interest of the participants)
10h00 - 10h30   Pause café
10h30 - 11h30   Final session with BCS program and tools (part 1) [Juan Manuel Perez-Mato and Mois Ilia Aroyo (Bilbao)] [Juan Manuel Perez-Mato (Bilbao)]
  • Final additional hands-on session with BCS programs and tools (programs to be decided depending on the interest of the participants)
 
11h30 -   Récupération des paniers-repas
11h45 -   Départ de la navette pour la gare de La Rochelle
 




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