Organised by

Bulgarian Crystallographic Society

supported by

The International Union of Crystallography

and

The European Crystallographic Association

International School on Introduction in the Rietveld structure refinement

Introduction to the theoretical background of the Rietveld method and principles of crystal structure refinement from powder diffraction data

Sofia, Bulgaria, 28 September - 3 October 2015

---

To download all exercises as a single .zip file, click here.

Crystal structure and crystal symmetry (crystal systems, unit cell, reciprocal space, reciprocal lattice, systematic absences, Wyckoff positions, (Boris Shivachev)

Introduction to powder diffraction (Interaction of X-Rays with matter, Bragg equation, relation between d-distances and unit cell parameters, powder diffraction pattern- peak positions, peak intensities, background and diffuse scattering, (Daniela Kovacheva)

Exercise: Introduction to WinPLOTR, peak position determination, indexing, unit cell refinement

Sources of diffraction peak broadening (sample sources (size, strain, defects etc.), instrumental sources, analytical functions for peak description, Kα2 stripping, (Milen Gateshki)

Exercise: profile fitting of individual peaks, whole powder pattern fitting (LeBail and Pawley methods) (FullProf)

Theoretical basis of the Rietveld method, (Juan Rodriguez-Carvajal)

Data collection strategies, (Juan Rodriguez-Carvajal)

Exercise: collection of powder patterns in the powder diffractometers available (IGIC, IMC, IPC, IG). Refinement of simple strictures. (FullProf)

Strategy of structure refinement; Constrains, restrains, rigid body. (Juan Rodriguez-Carvajal)

Microstructural applications of Rietveld refinement, (Juan Rodriguez-Carvajal)

Exercise: refinement of structures implementing constrains, restrains, rigid body, size and strain models (FullProf)

Rietveld quantification, (Ognyan Petrov)

Structure solution from powder diffraction data (charge flipping, simulated annealing, other methods, (Michael Evans)

Exercise: Rietveld quantification, activities at the request of students

Review of software available for Rietveld refinement. (Peter Tzvetkov)

---

In case of questions, clarifications, problems or assistence plaes email us at:

Prof. Dr. Daniela Kovacheva  didka@svr.igic.bas.bg

 

 

---

Organised by the Bulgarian Crystallographic Association, sponsored by the "International Union of Crystallography" and the European Crystallographic Association

 

---

  INTERNATIONAL UNION OF CRYSTALLOGRAPHY

IUCr Scientific Freedom Policy Statement

The Organizing Committee of the International School on Introduction in the Rietveld structure refinement (Sofia, Bulgaria, 28 September - 3 October 2015) shall observe the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science.

At this school no barriers will exist which would prevent the participation of bona fide scientists.