積分強度測定値に対する熱散漫散乱の補正

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タイトル別名
  • Correction of measured integrated intensities for thermal diffuse scattering
  • セキブン キョウド ソクテイチ ニ タイスル ネツ サンマン サンラン ノ ホ

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説明

It is stressed that the correction of measured integrated intensities for thermal xdiffuse scattering (abbreviated as TDS) is of increasing importance in structure determinations. Firstly explanations on basic ideas and some methods of TDS-correction provided by many authors are given in section 2 and 3. Then is described in section 4 an example of the application of a fairly analytical method according to Merisalo and Kurittu (1978) to Fodata of ZnO with the wurtzite-type structure. The TDS-correction factors of Zn0 are anisotropic; the values in the c*-direction are slightly smaller than those in the directions perpendicular to c*. The magnitudes of the correction factors attain maximum of 20% of measured integrated intensities at the highest value of sin θ/λ (1.5 Å-1). Least-squares refinements of the three-cumulant model of Zn0 based on Fo′s corrected for TDS led to negligibly small third cumulants (C113 and C333) except for, C111, whereas the values of both C113 and C333 were significant in the refinement using Fo′s without TDS-corrections. This result strongly suggests that least-squares determinations of parameters for anharmonic thermal vibrations should be based on Fo′s (or|Fo|2′s) corrected for TDS.

収録刊行物

  • 鉱物学雜誌

    鉱物学雜誌 16 (Special), 49-60, 1983

    一般社団法人　日本鉱物科学会

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