Rietveld方法原理2.pptVIP

陈小龙 中国科学院物理研究所 2006.10 杭州 Phase transition of BaTiO3 from tetragonal to cubic at about 132?C YBa3B3O9: Phase transition and structure determination LiAlB2O5: Search for new SHG materials Structure vs Temperature:KCaCO3F 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. What can we get to perform a Rietveld refinement? Lattice Parameters Quantitative phase Analysis Atomic Positions Grain size Atomic Occupancy Incommensurate Structure Debye Temperatures Structure factors Crystallinity Phase transitions Magnetic structures …… 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 refinement method (RR) for analysis of 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) Aminoff Prize, Stockholm,1995 How RM works? Given a solution ?=?opt(?1, ?2… ?p) that approximately satisfy the above equation. To find a better solution, we begin an iterati