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

78 引用 (Scopus)

抜粋

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.

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

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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