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Rietveld refinement guidelines (极力推荐)
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对于Rietveld refinement的朋友，这是一篇非常经典的文献，好多中文书籍里关于Rietveld refinement的介绍参考了这篇文献，如梁敬魁院士的《粉末衍射法测定晶体结构》里的这部分介绍就主要参考了这篇文献。 Abstract： A set of general guidelines for structure refinement using the Rietveld (whole-profile) method has been formulated by the International Union of Crystallography Commission on Powder Diffraction. The practical rather than the theoretical aspects of each step in a typical Rietveld refinement are discussed with a view to guiding newcomers in the field. The focus is on X-ray powder diffraction data collected on a laboratory instrument, but features specific to data from neutron (both constant-wavelength and time-of-flight) and synchrotron radiation sources are also addressed. The topics covered include (i) data collection, (ii) background contribution, (iii) peak-shape function, (iv) refinement of profile parameters, (v) Fourier analysis with powder diffraction data, (vi) refinement of structural parameters, (vii) use of geometric restraints, (viii) calculation of e.s.d.'s, (ix) interpretation of R values and (x) some common problems and possible solutions. |
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