Hard disagree here. You're using crystallographic parameters to calculate the (intensities and positions of the) pattern.
To me, that's the core of Rietveld refinement. You need to apply a peak shape model. Why not apply a model from which you can extract crystallite parameters? QPA can then be done on the output of a refinement, eg application of the internal standard method using the Hill /Howard algorithm. Its still a Rietveld refinement, I'm not just fitting peaks willy nilly; they're constrained by a crystal model. Matthew On Sat, 13 Jan 2024, 01:48 Alan W Hewat, <alan.he...@neutronoptics.com> wrote: > Apart from the record number of atoms, phases, parameters, citations etc > used to describe just 3 broad peaks, I object to this kind of refinement > being called "Rietveld refinement". Luca called it "Rietveld-like" in MAUD, > which was used here, but even that is wrong. The term "Rietveld refinement" > should be restricted to the refinement of crystallographic parameters - > cell dimensions, atom coordinates etc. and not applied to quantitative > analysis of phases, particle size etc. Fitting peaks in powder patterns was > done before Rietveld, who must be turning in his grave to see his name > associated with this kind of thing. > > ________________________________ > Dr Alan Hewat, NeutronOptics > Grenoble, FRANCE (from phone) > alan.he...@neutronoptics.com > +33.476984168 VAT:FR79499450856 > http://NeutronOptics.com/hewat > _______________________________ > > > On Fri, 12 Jan 2024, 12:57 Le Bail Armel, <le-bail.ar...@orange.fr> wrote: > >> Hi, >> >> A good candidate for the "worst Rietveld refinement of the year" award : >> >> https://pubpeer.com/publications/12069A6AD9D5D34F26031F34705D06 >> >> Even the difference pattern is totally fabricated. >> >> Best >> >> Armel >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >> Please do NOT attach files to the whole list <alan.he...@neutronoptics.com >> > >> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body >> text >> The Rietveld_L list archive is on >> http://www.mail-archive.com/rietveld_l@ill.fr/ >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >> >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list <alan.he...@neutronoptics.com > > > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > >
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
