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未知多相X光衍射谱图的识别即使对专家来说也是非常困难的,十多年前人们就开始寻找用计算机来识别X光衍射谱图的方法,有些方法已被JCPDS所推荐,这些方法还不断地被改进(1—3),至今他们都只能给出10—50个可能存在的物相作为参考答案,而不能给出肯定性结论。本文所介绍的NK-3计算机识别系统可给出肯定性答案。在识别过程中不需要人工干预。直到目前为止,我们还未发现任何其他方法能象NK-3系统这样能得到肯定性结果。NK-3法与其他方法的主要区别是: 1.引入了新的参数FOI(重要性指数)和FOP(可能性指数)。2.我们在识别中同时使用分解法与合成法而不象其他方法那样仅采用分解法。3.根据合成谱图与样品谱图之间相似性的大小对合成谱图进行评价和排队。4.核对合成谱图与样品谱图间元素的匹配。
The identification of unknown polyphase X-ray diffraction patterns is very difficult, even for specialists, and more than a decade ago people began to look for ways of using computers to identify X-ray diffraction patterns, some of which have been recommended by the JCPDS. These methods (1-3). So far, they all can only give 10-50 possible phases as reference answers, but can not give affirmative conclusions. The NK-3 computer identification system described in this article can give a positive answer. No human intervention is required in the identification process. So far, we have not found any other way to get a positive result like the NK-3 system. The main differences between the NK-3 method and other methods are: 1. The new parameters FOI (importance index) and FOP (likelihood index) have been introduced. 2. We use both disjunctions and syntheses in our recognition and not just disaggregations like the other approaches. 3. The synthetic spectra were evaluated and queued based on the similarity between the synthetic spectrum and the sample spectrum. 4. Check the match between the composite spectrum and the sample spectrum.