不涉及结构的多晶X射线衍射全谱拟合及相关定量分析方法.pdfVIP

ISSN 1002 - 4956 24 102007 10 CN11 - 2034 /T Experimental Technology and Management Vol. 24 No. 10 Oct. 2007 X , (, , 100084) : X , PDF2 , K , PDF2, PDF2 , : ; ; X ; ;  : O722 : A : 100224956 (2007) 1020040205 Whole pattern simulation of powder X2 ray diffraction and related quantitative analysis methods without strcture refinement M IAO W ei, TAO Kun (Department ofMaterials Science and Engineering, Tsinghua University, Beijing 100084, China) Abstract: The X2ray diffraction quantitative analysismethod and its p rogramme in Chinese windows are developed by whole pattern simulation without strcture refinement. The simulation methods contain three modes: simulated by PDF2 cards group; simulated by user2defined cards group; simulated by measured patterns of single phase group. Besides, the quantitative analysis method by all peaks seperation in whole pattern and another method by integrated intensity, which can solve the peak overlay p roblem, are included in this software. A ll of peak intensity is calculated by integra2 tion, which excludes the disadvantageous effect of calculating peak intensity by the peak height. The feasibility of the methods is tested by design patterns and testing patterns of samp les. If the monochrome conditions are different from measured pattern and PDF2, the correction is considered in the methods and software. Key words: whole pattern simulation; polycrystal; X2 ray diffraction; quantitative an