Multi-Purpose Pattern-Fitting System RIETAN-2000 and its Applications to Microporous Materials
Multi-Purpose Pattern-Fitting System RIETAN-2000 and its Applications to Microporous Materials
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多功能模型拟合系统RIETAN-2000及其在微孔材料中的应用
DOI：
10.5940/jcrsj.42.516
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发表时间：
2000
期刊：
影响因子：
--
通讯作者：
T. Ikeda
中科院分区：
文献类型：
--
作者：
F. Izumi;T. Ikeda
RIETAN - 2000是一种高性能的重型系统，最近被开发用于里特韦尔德精修、勒拜尔精修、基于最大熵方法（MEM）的全谱拟合以及单个轮廓拟合。一种被称为部分轮廓松弛的原始特征可应用于（近乎）孤立且残差相对较大的反射，这使得这些反射能得到更好的拟合。基于MEM的全谱拟合的先进技术使我们能够比传统的里特韦尔德方法更充分地表示位置无序、化学键和非谐热运动。介绍了将RIETAN - 2000应用于微孔材料的四个实例，以展示其分析结构细节的强大能力。
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.