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X-射线衍射计算分峰的多解问题

THE PROBLEM OF MULTIPLE SOLUTION IN THE COMPUTATIONAL RESOLUTION METHOD FOR X-RAY DIFFRACTION PEAKS

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【作者】 何国仁曾汉民韩甫田姜敏琰

【Author】 HE Guoren, ZENG Hanmin (Research Institute of Polymer, Zhongshan University, Guangzhou)HAN Futian, JIANG Minyian (Guangdong Testing and Analysis Research Institute, Guangzhou)

【机构】 中山大学高分子研究所广东省测试分析研究所广东省测试分析研究所 广州广州广州

【摘要】 本文应用电子计算机对聚苯硫醚的X-射线衍射曲线进行计算分峰。发现在一定条件下会出现明显的多解现象,而且对于不同的峰形,不同的峰参数以及不同的晶面来说,多解现象的影响程度都不相同。多解现象的产生与所采用的数理方法以及被研究的对象有关。

【Abstract】 The X-ray diffraction profiles of two polyphenylene sulfide samples with different crystallinity were analized by the computational resolution method of overlapping peaks (CROP). It was found that within the fitting error which was usually regarded as a reasonable value, multiple solutions may be obtained. The occurrence of the multiple solution is associated with the structure characteristics of the material studied, such as the crystallite size and the relative position of diffraction peaks of different crystal planes, and the physical and mathematical treatment in the CROP process.

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