A Rietveld-analysis program RIETAN-98 and its applications to zeolites
A Rietveld-analysis program RIETAN-98 and its applications to zeolites
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DOI：
10.4028/www.scientific.net/msf.321-324.198
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发表时间：
2000-01-01
期刊：
影响因子：
--
通讯作者：
Ikeda, T
中科院分区：
文献类型：
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作者：
Izumi, F;Ikeda, T
用于角色散衍射的 Rietveld 分析程序 RIETAN-98 的最新版本具有称为部分轮廓松弛的高级功能，这意味着（几乎）隔离反射的主要轮廓参数可以独立于次要轮廓参数进行局部细化。该技术与分裂型伪 Voigt 和 Pearson VII 剖面函数相结合，以在观察到的模式和计算出的模式之间获得更好的拟合。此外，RIETAN-98 已与最大熵方法 (MEM) 的 MEED 程序充分集成。 MEM 衍射数据的可视化对于修改在位置紊乱和各种缺陷方面不完善的结构模型非常有用。我们已成功将RIETAN-98应用于各种客体沸石；将展示结构优化的三个代表性成果。
The latest version of a Rietveld-analysis program, RIETAN-98, for angle-dispersive diffraction has an advanced feature called partial profile relaxation, which means that primary profile parameters of (nearly) isolated reflections can be locally refined independently of secondary profile parameters. This technique was combined with split-type pseudo-Voigt and Pearson VII profile functions to get better fits between observed and calculated patterns. Furthermore, RIETAN-98 has been substantially integrated with a MEED program for a maximum-entropy method (MEM). Visualization of diffraction data by the MEM is very useful for modifying structural models imperfect with respect to positional disorder and various defects. We have been successfully applying RIETAN-98 to various zeolites with guest materials; three representative results of structure refinements will be demonstrated.