X線粉末回折データより格子定数及び空間群を求めるプログラム

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書誌事項

タイトル別名
  • Programs for Finding the Unit-Cell Constants and the Space Groups from X-Ray Powder Diffraction Data
  • Xセン フンマツ カイセツ データ ヨリ コウシ テイスウ オヨビ クウカング
  • The Cubic, Tetragonal and Hexagonal Cases
  • 立方晶系, 正方晶系, 六方晶系の場合

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抄録

Programs for finding the unit-cell constants and the possible space groups of cubic, tetragonal and hexagonal substances from X-ray powder diffraction data are written in N88-BASIC. The method of programs for tetragonal and hexagonal cases is based on an idea that at least one reflection with index h00, hh0 or 00l may exist in the observed diffraction lines. Trial unit-cell parameters a, for example, are then obtained by assuming that all the observed reflections have indices h00 or hh0. The c parameters for a particular a parameter can then be derived by assuming that the observed reflections have indices h0l, hhl or 00l. For each set of the a and c parameters thus obtained, 2θcal are calculated for various indices hkl and compared with 2θobs. Then, If all of 2θobs are explained in terms of 2θcal within given window widths (±Δ2θ), the a and c parameters are saved as a possible set of unit-cell constants. After the above calculation, the systematic extinctions of reflections for all space groups belonging to tetragonal or hexagonal systems are examined, and the unit-cell constants with possible space groups giving high values of reliability indices R are selected. In cubic system, somewhat different algorithm is used for finding the unit-cell constant. The reliability index R used in our program is given by R=(Number of all observed reflections)/(Number of all reflections calculated for a given space group), where the reflections are those giving different d-values.

収録刊行物

  • 窯業協會誌

    窯業協會誌 95 (1102), 610-615, 1987

    公益社団法人 日本セラミックス協会

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