衍射
微晶
位错
各向异性
材料科学
X射线晶体学
从头算
半最大全宽
傅里叶分析
傅里叶变换
结晶学
粉末衍射
计算物理学
凝聚态物理
统计物理学
光学
数学
数学分析
物理
化学
复合材料
量子力学
冶金
光电子学
标识
DOI:10.1016/s0921-5093(00)01685-3
摘要
X-ray diffraction peak profile analysis has become a powerful tool during the last two decades for the characterisation of microstructure either in the bulk or in loose powder materials. The evaluation and modelling procedures have developed together with the experimental techniques. It will be shown that the different features of diffraction peak profiles such as (i) broadening, (ii) asymmetric peak shape, (iii) peak shifts and (iv) anisotropic broadening provide a variety of microstructural parameters by modelling crystallite size and strain. Modelling strain by assuming dislocations will be more extensive. Two different procedures will be considered: (1) evaluation by using characteristic parameters of individual peak profiles, especially the FWHM, the integral breadths and the Fourier coefficients and (2) multiple whole profile fitting (MWPF) procedure using ab initio size and strain functions scaled by the contrast factors of dislocations. The two procedures will be discussed and illustrated by different case studies.
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