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 201 5

All participants of the School are invited to present their recent results related to the topic of the School in the Poster session on 29 September 2015.

Scientific program

Timetable:

Morning session (3.5 hours)

Lectures: 9.00- 10.15, 10.45 – 12.00
Coffee break: 10.15-10.45
Lunch break: 12.00- 13.00

Afternoon session (4.5 hours)

Exercises: 13.00 -18.00
Coffee break: 15.30-16.00
Dinner: 19.00

List of topics to be covered:

Crystal structure and crystal symmetry;
Introduction to powder diffraction;
Sources of diffraction peak broadening;
Theoretical basis of the Rietveld method;
Data collection strategies;
Strategy of structure refinement, Constrains, restrains, rigid body;
Microstructural applications of Rietveld refinement;
Rietveld quantification;
Structure solution from powder diffraction.

Preliminary program
of the “International school on Introduction in the Rietveld structure refinement”
Sofia 28 September – 3 October 2015

1-st day:
Morning session

9.00-9.05 Opening of the School (Daniela Kovacheva, Chair of the School)

9.05-10.15 Lecture (Boris Shivachev): Crystal structure and crystal symmetry (crystal systems, unit cell, reciprocal space, reciprocal lattice, systematic absences, Wyckoff positions)

10.15-10.45 Coffee break

10.45-12.00 Lecture (Daniela Kovacheva): 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)

12.00-13.00 Lunch break

Afternoon session
13.00-18.00 Exercise: Introduction to WinPLOTR, peak position determination, indexing, unit cell refinement

15.30-16.00 Coffee break

2-nd day:
Morning session
9.00-11.15 Lecture (Milen Gateshki): Sources of diffraction peak broadening (sample sources (size, strain, defects etc.), instrumental sources, analytical functions for peak description, Kα2 stripping)

10.15-10.45 Coffee break

10.45-12.00 Poster Session

12.00-13.00 Lunch break

Afternoon session
13.00-18.00 Exercise: profile fitting of individual peaks, whole powder pattern fitting (LeBail and Pawley methods) (FullProf)
15.30-16.00 Coffee break

3-rd day:
Morning session
9.00 -10.30 Lecture ( Juan Rodriguez-Carvajal): Theoretical basis of the Rietveld method.
10.15-10.45 Coffee break

10.45-12.00 Lecture (Juan Rodriguez-Carvajal): Data collection strategies.

12.00-13.00 Lunch break

Afternoon session
13.00-18.00 Exercise: collection of powder patterns in the powder diffractometers available (IGIC, IMC, IPC, IG). Refinement of simple strictures. (FullProf)
15.30-16.00 Coffee break

4-th day:
Morning session
9.00-10.15 Lecture (Juan Rodriguez-Carvajal): Strategy of structure refinement; Constrains, restrains, rigid body.

10.15-10.45 Coffee break

10.45-12.00 Lecture (Juan Rodriguez-Carvajal): Microstructural applications of Rietveld refinement

12.00-13.00 Lunch break

Afternoon session
13.00-18.00 Exercise: refinement of structures implementing constrains, restrains, rigid body, size and strain models (FullProf)
15.30-16.00 Coffee break

5-th day:
Morning session
9.00-10.15 Lecture (Ognyan Petrov): Rietveld quantification

10.15-10.45 Coffee break

10.45-12.00 Lecture (Michael Evans): Structure solution from powder diffraction data (charge flipping, simulated annealing, other methods)

12.00-13.00 Lunch break

Afternoon session
13.00-18.00 Exercise: Rietveld quantification, activities at the request of students
(15.30-16.00 Coffee break)

6-th day:
Morning session
9.00-10.15 Lecture (Peter Tzvetkov): Review of software available for Rietveld refinement.

10.30 Free program (Vitosha Mountain or Sofia sights)

Lecturers:
Daniela Kovacheva
Institute of General and Inorganic Chemistry, Bulgarian Academy of Siences, Acad. G. Bontchev srt. Bd. 11, Sofia 1113, Bulgaria,

Milen Gateshki,
PANAlytical, Nederland,

Juan Rodriguez-Carvajal
(Institute Laue-Langevin, 71 avenue des Martyrs
38000 Grenoble, France,

Ognyan Petrov,
Institute of Mineralogy and Crystallography, Bulgarian Academy of Siences, Acad. G. Bontchev srt. Bd. 107, Sofia 1113, Bulgaria),

Michael Evans (Bruker–AXS, Rheinbrückenstraße 49,76187 Karlsruhe, Germany)

Boris Shivachev
Institute of Mineralogy and Crystallography, Bulgarian Academy of Siences, Acad. G. Bontchev srt. Bd. 107, Sofia 1113, Bulgaria.

Peter Tzvetkov (Institute of General and Inorganic Chemistry, Bulgarian Academy of Siences, Acad. G. Bontchev srt. Bd. 11, Sofia 1113, Bulgaria)

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.