Reflex模块的应用XRD精修.ppt

Polarization: Specifies the fraction of the incident X-ray beam polarized in the direction perpendicular to the plane of the incident and diffracted beams. Default = 0.5 (except for synchrotron radiation). * Peak position errors can result from an incorrect zero point or from errors in the placement or transparency of the sample. You can reduce these errors by allowing the 2θ angles of the simulated pattern to be shifted. Depending on the geometry settings used, the corrected angles are calculated from the uncorrected values via the relations. * 注意U,V,W的取值，在后面refine的时候需要考虑 * The number of crystallites that must be oriented correctly to produce a reflection in a given direction is not random. Therefore, the intensity of some Bragg reflections is enhanced, whereas that of others is reduced. To model preferred orientation effects, the intensities of individual reflections are multiplied with a factor Pk which depends on the direction of the reflecting planes K and the preferred orientation direction of the crystallites. In the Powder Diffraction module, two different functional forms are implemented for the preferred orientation correction. * With the exception of the Tomandl pseudo-Voigt function, the standard peak shape profiles are symmetric. Experimental aberrations frequently result in asymmetric peak shapes, particularly at low diffraction angles. The controls on the Asymmetry tab allow you to specify what asymmetry corrections are applied to modify the peak shape. * describe the asymmetry due to axial divergence in terms of finite sample and detector sizes. In contrast to most asymmetry corrections which are semiempirical and take very little account of diffraction optics, the Finger-Cox-Jephcoat approach does not require any free parameters. The method results in an accurate description of the observed profiles for a variety of geometries, including conventional X-ray diffractometers, synchrotron instruments with or without crystal analyzers and neutron diffrac