第四章 Reflex模块地初步应用.pptVIP

The Gaussian width is the FWHM of the Gaussian of an infinitely narrow line after smoothing. Choose a value that is about half the width of the peaks in the pattern. Increasing the resolution is useful for widely spaced data points (such as data obtained using neutron sources). Reflex requires that the spacing be of the order of a few tenths of a degree. If the spacing is too large, the resolution of the data should be increased by an appropriate factor to bring it within the required range. * Averaging window size: Specify the size of the angular region, in degrees, of the experimental powder pattern to be used to determine the background contribution. Default = 0.30°. The background calculation uses information from a section of the experimental powder pattern to calculate the background contribution. The window size indicates how large this region is. The value used should be approximately two to four times the FWHM of a typical peak in the pattern. If the value used is too large, the background may be underestimated and vice versa. * 避免杂峰 * * * In this section, you will use the Reflex module in Materials Studio to pick the diffraction peaks to be used for indexing. The selection of diffraction peaks is a crucial part of the indexing procedure and will be discussed in some detail. At low 2-theta values, peak intensities are high and peak overlap is small. Therefore, the probability of detecting peaks is fairly high and allowed reflections are likely to be selected for indexing. However, at high 2-theta values, peak intensities are low and peak overlap is strong so the detection probability is rather lower. The performance of X-Cell depends strongly on the detection ratio, with the best performance being obtained if the detection ratio is high. The detection ratio, within a certain angular range, is defined here as the number of reflections selected for indexing divided by the number of allowed reflections. To obtain a high detection ratio, you should choose a ma