Fullprof简明教程.ppt

An introduction to Rietveld Method X.L.Chen Institute of Physics, Chinese Academy of Sciences Oct.12, 2005 Structure determination from powder diffraction data Why powder diffraction method? New materials are often in powder form difficulty in growing some crystals some information concerning the new materials can be obtained Some new compounds LiAlB2O5: Search for new SHG materials YBa3B9O18 : crystal growth, transparency, and photoluminescence YBa3B3O9: Phase transition and structure determination What is a Rietveld Refinement? -a standard treatment of powder diffraction data to make the final structural model achieve the accepted criterion; -a best known method that fully makes use of the step-mode scanned data to dig out a lot of structural and other information; - a procedure for structural solution in nature. History Review Rietveld originally introduced the Profile Refinement method (Using step-scanned data rather than integrated Powder peak intensity) (1966,1967) Rietveld developed first computer Program for the analysis of neutron data for Fixed-wavelength diffractometers (1969) Malmos Thomas first applied the Rietveld for analysis of method (RR) x-ray powder data collected on a Ginier Hagg focusing Camera (1977) Khattack Cox first applied the RR to x-ray powder data collected on a diffractometer (1977) Conference on Diffraction Profile Anlysis Sponsored by IUCr in Poland, suggested the term “Rietveld Method”(1978) Wiles and Yang developed a general computer program (D.B.W) for both x-ray neutron diffraction data (fixed wavelength)(1981) Von Dreele, Jorgensen and Windsor extended to the program to the neutron diffraction data (1982) Fitch et al, 193 refined parameters,UO2 DAs.4D2O (1982) A. Le Bail, Whole-pattern decompostion, Le Bail Method(1988) Morris et al, Ga2(HPO3)3.4H2O, Extracting 551 reflections, 10 O atoms (1992) Aminoff Prize, Stockholm,1995 Phase transition of BaTiO3 from tetragonal to cubic at about 132?C What can w