New-corrected functions of X-ray powder diffraction
New-corrected functions of X-ray powder diffraction作者机构：Crystal Laboratory Anhui Institute of Optics and Fine Mechanics Chinese Academy of Sciences Hefei 230031 China
出 版 物：《Chinese Science Bulletin》 (CHINESE SCIENCE BULLETIN)
年 卷 期：2009年第54卷第21期
页 面：3940-3946页
核心收录：
学科分类：08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0822[工学-轻工技术与工程]
基 金：Supported by the National Natural Science Foundation of China (Grant No. 50772112)
主 题：X射线衍射 校正功能 Marquardt 晶格参数 最小二乘拟合 功能参数 标准样品 计算结果
摘 要：X-ray powder diffraction is an indispensable technique to study material structure, phase transition and so on. It is necessary for high quality diffraction data to get high-precision diffraction angle. This work proposed four corrected functions of X-ray powder diffraction angle. Two methods, linearization method and modified Levenberg-Marquardt iteration method, are given to solve the function parameters, and the modified Levenberg-Marquardt method has fast convergent speed and stable solution. Two methods can give closed parameters, including those of Lu, Liu, and Chu functions and polynomial. New-corrected functions were used to fit the diffraction angle error of the tetragonal rutile poly- crystalline TiO2 mixed with Gd0.45Y2.55Sc2Ga3O12 as a standard sample, and the computation result indicates that these functions can characterize the diffraction error very well. In some cases, the new-corrected functions can describe the diffraction angle error better than the reported corrected functions. At the same time, the lattice parameter of Gd0.45Y2.55Sc2Ga3O12 was computed with two methods. When the corrected function parameters and lattice parameters were solved by the least square method, the interaction of the function parameters and lattice parameters would result in great error. However, when the X-ray diffraction angles were corrected by corrected functions using a standard sample, the authentic lattice parameters can be obtained by the least square fitting.
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