日本結晶学会誌
Online ISSN : 1884-5576
Print ISSN : 0369-4585
多目的パターン・フィッティングシステムRIETAN-2000とその微細孔物質への応用
泉 富士夫池田 卓史
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2000 年 42 巻 6 号 p. 516-521

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A heavy-duty system of high performance, RIETAN-2000, has recently been developed for Rietveld refinement, Le Bail refinement, whole-pattern fitting based on a maximum-entropy method (MEM), and individual profile fitting. An original feature called partial profile relaxation is applicable to (nearly) isolated reflections with relatively large residuals, which leads to better fits in these reflections. The state-of-the-art technology of MEM-based wholepattern fitting allows us to represent positional disorder, chemical bonds, and anharmonic thermal motion more adequately than the conventional Rietveld method. Four examples of applying RIETAN-2000 to microporous materials are introduced to demonstrate its high ability to analyze structural details.

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