A Rietveld-analysis program RIETAN was combined with MEED for a maximum-entropy method (MEM) to grow into an integrated software REMEDY. At first, 'observed' structure factors, Fo, estimated after Rietveld analysis are analyzed by the MEM to give electron/nuclear densities biased by a structural model. Then, we evaluate structure factors, Fc(MEM), by the Fourier transform of the densities and fit the whole powder pattern calculated from the Fc(MEM) data to the observed one to refine parameters irrelevant to the structure. Fo data obtained in such a manner are analyzed again by the MEM. MEM analysis and whole-pattern fitting are alternately repeated until R factors in the pattern fitting no longer decrease. REMEDY was utilized to investigate (a) positional disorder of K+ ions interlayered in KxTi2-x/3Lix/3O4, (b) atomic arrangement of K clusters in K-type LTA, and (c) nuclear/electron-density distribution in HgBa2CuO4+δ.
|ジャーナル||Materials Science Forum|
|出版ステータス||Published - 2001 1月 1|
|イベント||7th European Powder Diffraction Conference - Barcelona, Spain|
継続期間: 2000 5月 20 → 2000 5月 23
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