Fullprof教程.pdf

XRD粉末晶修Full Profile Suite原理与实例 张辉 中国科学院上海硅酸盐所 2013-05 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 …… How Rietveld Refinement works? The Rietveld Refinement refines a structure by minimizing a quantity through the Newton- Raphson algorithm where, y is the observed intensity at a certain 2, i yc,i is the calculated intensity at the same angle, w is a weight, we usually take w =1/y i i i i=1,2,…n =(   … ), the parameters to be refined. 1 2 p Given a solution = ( ,  …  ) that approximately satisfy opt 1 2 p the above equation. To find a better solution, we begin an iterative process by expanding into a Taylor series. 2 2 p 2 2   i       i 1  i 1 opt A =b 1 