Powder Diffraction - Spallation Neutron Source
Powder Diffraction - Spallation Neutron Source
Powder Diffraction - Spallation Neutron Source
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Single crystal fitting<br />
Minimize equation w i[y i - Y(x i,p)] 2 where<br />
Data: y i = F hkl (obs)<br />
Model: Y(x i,p) = F hkl (calc)<br />
Parameters (p 1, p 2, p 3… p m):<br />
atomic coordinates,<br />
displacement (T) factors<br />
<strong>Powder</strong> data fitting<br />
y i = observed powder diffraction<br />
intensities<br />
Y(x i,p) = computed diffraction<br />
intensities from (F hkl (calc),<br />
background model, profile<br />
convolution, preferred<br />
orientation correction…<br />
+ lattice parameters<br />
+ “experimental” parameters for<br />
peak shapes, background…<br />
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