Ok, I´m starting to have sucess in the kaolinite refinement, the
quantification is giving me reasonable values. I´m refining the thermal
factors, all the atoms positions in the kaolinite, the lattice parameters
and the cystallite size. Lattice parameters and crystallite size are giving
me very good numbers, with very low errors (about 0,09). In the thermal
factors, I realized that alll of them tend to 20, so after all refinements I
put them to 20, and refine all over again. I don´t care that much for atoms
positions, I´m only using them because refining only lattice, thermal and
cry size wasn´t enough to make a good calculated pattern to compare with the
measured one.
In the calcite and dolomite I refine: lattice parameters, cry size and
thermal factors. And use on both a preferred orientation correction
(spherical harmonics 4 th order). The RWP is about 16.
I´d to hear some opinions about this strategy of refinement, if you think
that I can spare some refining cycles or even fix some values to reduce
erros in the refinement.
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