Europe David Rafaja Freiberg University of Mining and Technology Germany or

2 Current Trends in Materials Science Related to Powder Diffraction Investigation of the influence of the real structure and microstructure on the physical (mechanical, electrical, magnetic, optical, thermal) properties of matters Application of the Rietveld method to the real structure and microstructure analysis

3 Real Structure Phase composition Lattice parameters, fractional coordinates and thermal vibrations of atoms  Inter-atomic distances  Energy bands  Changes in the electronic, optical and magnetic properties

4 Microstructure Preferred orientation of crystallites  Enhancement of the crystal anisotropy Crystallite size and shape  Scattering centers for electrons Structural defects (Dislocations, Stacking faults, Disclinations = local lattice rotations)  Scattering centers for electrons Residual stress  Anisotropic changes in the inter- atomic distances

5 Rietveld-like Routines J. Rodriguez-Carvajal: FULLPROF (structure refinement, quantitative analysis, simplified line profile analysis, magnetic structures) R. von Dreele: GSAS (structure refinement, quantitative analysis and stress/strain analysis) V. Petricek: JANA (structure refinement also for incommensurate structures) J. Bergmann: BGMN (structure refinement, quantitative analysis and stress/strain analysis) L. Lutterotti: MAUD (structure refinement, quantitative analysis and stress/strain/site analysis) V. Favre-Nicolin and R. Cerny: FOX (crystal structure solution from powder diffraction by Simulated Annealing Monte Carlo method)

6 Recent Own Results Diffraction phenomena (coherence effects) in nanocrystalline materials The XRD recognizes larger crystallites (because of their mutual coherence) and larger microstrain (because of the structure defects at the crystallite’s boundaries) than they really are These phenomena are pronounced in nanocrystalline materials with a strong preferred orientation

7 Recent Own Results Neighboring crystallites are fully coherent Partly coherentNon-coherent

8 Trends in support of science EU projects Government projects Grant agencies Foundations Industry Institutional resources Information technologies New materials New technologies Basic research The resources are assigned to the specific problems of the project. Databases (in Germany) can be paid either from institutional resources (budget) or from the profit of the service

9 European Conferences 2004 Best Practice Strategies to Identify, Characterize & Control Polymorphism & Crystallization, London, UK, April 21-22, nd International Conference on High Performance Structures and Materials (HPSM 2004), Ancona, Italy, May 31 – June 2, 2004, VII International School and Symposium on Synchrotron Radiation in Natural Science, Zakopane, Poland, June 8-13, 2004, Electron Crystallography: Novel Approaches to Structure Determination of Nanosized Materials, Erice, Italy, June 9-20, 2004,

10 European Conferences nd International Conference on Texture and Anisotropy of Polycrystals (ITAP2), Metz, France, July 7-9, 2004, Multifunctional and Functionally Graded Materials (FGM2004), Leuven, Belgium, July 11-14, 2004, Diffusion in Materials (DIMAT 2004), Krakow, Poland, July , 2004, The 20 th General Conference of the Condensed Matter Division of the European Physical Society, Prague, Czech Republic, July 19-23, 2004,

11 European Conferences 2004 ECM-22, Budapest, Hungary, August 26-31, 2004, EPDIC-9, Prague, Czech Republic, September 2-5, 2004, Size/Strain and Quantitative Phase Analysis Software Workshop (Satellite Meeting of the EPDIC-9), Prague, Czech Republic, September 2, 2004, Size-Strain IV (Satellite Meeting of the EPDIC-9), Prague, Czech Republic, August 31 – September 2, 2004,

12 European Conferences th Biennial Conference on High Resolution X-Ray Diffraction and Imaging (X-TOP), Prague, Czech Republic, September 7- 10, 2004, 4 th International Conference on Inorganic Materials, Antwerp, Belgium, September 19-21, 2004, conference.com Symposium on Texture and Microstructure Analysis of Functionally Graded Materials (SOTAMA-FGM), Krakow, Poland, October 3-7, 2004,

13 European Conferences 2005 International Conference on Textures of Materials (ICOTOM 14), Leuven, Belgium, July 11-15, 2005, XX Congress of IUCr, Florence, Italy, August 23-31, 2005,

14 Role of the Powder Diffraction File Phase Analysis Building of a Microstructure Model (structure data are necessary) Rietveld Refinement