Rietveld法在半结晶聚酯二相共存结构分析中的应用  

Application of Rietveld Method in the Structure Analysis for Semi-crystalline Poly(ethylene terephthalate)

作　　者：韩甫田[1] 郝建明[2] 郭立平[3] 刘平安[1] 刘军[1] 

机构地区：[1]中国广州分析测试中心无机化学分析研究室,广东广州510070 [2]天津电子材料研究所新材料研究室,天津300192 [3]中国原子能科学研究院核物理研究所,北京102413

出　　处：《分析测试学报》2003年第3期18-21,共4页Journal of Instrumental Analysis

基　　金：国家自然科学基金资助项目(2870258) ;广东省自然科学基金资助项目(970586)

摘　　要：用Rietveld法对试样BaF2 的实测X射线衍射全谱图 (XDWP)数据进行精修 ,获得正确的结晶相结构参数 ,重点讨论了如何正确选择衍射峰型函数和评价精修结构参数的可靠性 ;特别指出 ,当把Rietveld法和Fourier过滤技术及径向分布函数 (radialdistributionfunction,RDF)联用来研究半结晶聚酯 (PET)的两相结构参数时 ,除需用R因子判断结晶相之精修结构参数的可靠性外 ,还要判断由非晶相散射强度数据计算的RDF是否合理 ;如果忽视后一判据 ,则有可能导致错误的计算结果。Rietveld method was employed for the refinement of X _ ray diffraction whole pattern(XDWP) data of BaF2 sample. Correct unit _ cell parameters of BaF2 were obtained. How to decide the diffraction profile function and evaluate the reliability of refined structural parameters were the main points discussed. It is important that radial distribution function(RDF) calculated according to scattering intensity for non _ crystalline phase is reaso_nable besides reliable refined structural parameters for crystalline phase judged by R factors, when structural parameters for two phases in semi _ crystalline polymer of poly(ethylene terephthalate) are investigated by combining Rietveld method, Fourier filtering technique and RDF.

关 键 词：Rietveld法 半结晶聚酯 结构分析 应用 径向分布函数 X射线衍射全谱图 Fourier过滤技术 

分 类 号：O633.14[理学—高分子化学] O766.3[理学—化学]