Re: [sdpd] model based structure refinement

[Armel Le Bail <armel.le_bail...@univ-lemans.fr>]

>in the article
>"TRENDS IN STRUCTURE DETERMINATION BY POWDER DIFFRACTOMETRY" by  Armel Le 
>Bail, the two different statigies of SDPD are given.
>1st one is
>1. indexing
>2. structure factor extraction
>3. structure factor selection, treatment of overlapping reflections
>4. solving the structure by direct or patterson methods
>5. structure completion
>6. final rietveld refinment
>2nd is
>1. model building, locating fragments of known or guessed geometery
>2. structure completion
>3. final rietveld refinment
>are there some other stategies for SDPD?

Thanks for the citation.

Yes, about step 4 above :
>4. solving the structure by direct or patterson methods
there are now more possibilities including many direct space
methods (locating molecules, etc) by simulated annealing,
genetic algorithm (etc) or charge flipping.

No need of that for a spinel model-based Rietveld refinement.

Best

Armel



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