MEM-based structure-refinement system REMEDY and its applications

F. Izumi, S. Kumazawa, T. Ikeda, W. Z. Hu, A. Yamamoto, K. Oikawa

研究成果: Conference article査読

78 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)59-64
ページ数6
ジャーナルMaterials Science Forum
378-381
I
DOI
出版ステータスPublished - 2001 1 1
外部発表はい
イベント7th European Powder Diffraction Conference - Barcelona, Spain
継続期間: 2000 5 202000 5 23

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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