Index
Powder Pattern

Figure 1 shows the powder pattern window. The toolbar contains buttons to:

The integrated ring intensity is plotted with either a gaussian or lorentzian line shape (i.e. Ihkl/dhkl). The width of the line depends on the crystal size following a gaussian approximation of the sinc2 law of the crystal form envelope.

Figure1

Figure 1 Ab initio powder pattern display ZnTe particle 6208 atoms (Fig. 3).


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Figure2

Figure 2 ZnTe model particle.


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The high dynamic range of the powder pattern is shown in Fig. 3 (logarithm scale). The cutoff slider allows to display the relevant powder pattern lines.

Figure3

Figure 3 ZnTe powder pattern cutoff=0, logarithm scale.


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A one unit cell powder pattern is show in Fig. 4.

Figure4

Figure 4 ZnTe one unit cell powder pattern.


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Using the tool button ringPattern a ring pattern is calculated (Fig. 5). Its central part is shadowed by a beam stop sized by the cutoff. When the cutoff size is zero, the pattern is displayed using a log scale when selected.

Figure5

Figure 5 Ab initio calculated ZnTe ring pattern.

Figure 6 shows the powder pattern imported in the ring pattern indexing window.

Figure6

Figure 6 The powder ring indexing window.


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A Mathematica notebook is automatically created when the calculation of the powder pattern is completed. The plot of powder pattern after evaluation of the notebook (with Mathematica) is easy to modify and to adapt to special publihing requirements (Fig. 7).

Figure7

Figure 7 Powder pattern plotted using Mathematica.