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of the hour:
Daniel Hießl
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Simultaneous Rietveld Refinement with Multiple Powder Data Sets.
Features:
Refinement of
o multiple phases
o multiple data sets from X-ray (tubes), synchrotron and neutron diffractometers
o modulated structures with symmetry adapted displacement vectors
o magnetic structures using magnetic space groups
o full pattern without structure model (program SIMPRO)
Calculation of
o powder pattern
o structure factors
o reflection lists
Lorentz polarisation and geometry factors for different diffractometers.
Different peak shape functions.
Peak-shift correction by fitting a second-order polynomial in 2theta.
Scaling the 2theta values on standards: the lattice constants of silicon in the whole temperature range up to 1500 K are built in.
Background fitting with a 6th-order polynomial or fixed values.
Individual weight scheme for each data set.
The standard uncertainty of angular postions can be taken into account.
The Goodness-of-fit is given by Nsigma.
Calculation of distances after the refinement.
Quantitative phase analysis
http://www.uni-tuebingen.de/uni/pki/simref/simref.html
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