A Rietveld-analysis program for X-ray powder spectro-diffractometry

摘要

In order to exploit X-ray powder spectro-diffractometry, the program RIETAN-97β for refining crystal structure and lattice parameters by the Rietveld method was modified extensively. The resulting software can be used to refine anomalous scattering factors, f~r and f~I, for specified crystallographic sites near the X-ray absorption edge of a particular element. The e3ffectiveness of the modified software was tested by using powder diffraction patterns simulated by the original RIETAN-97β software and a series of measured powder diffraction patterns of Fe_3O_4 with incident X-ray energies near the absorption edge of iron.