[pdfgui bug] multiphase fit on nanomaterials - nanoparticle size tied to dataset is not good always

[dif...@diffpy.org]

reporter: emil

summary: multiphase fit on nanomaterials - nanoparticle size tied to dataset is not good always

description: Recently I tried multiphase refinement on a dataset that reflects a mixture of nanorods (for all practical puprpose could be considered bulk) and a minor phase of nanoparticles. The goal of the refinement was to extract the percentage of the minor phase, and the size of the nanoparticles in the minor phase. Due to the fact that the nanoparticle size is tied to the data set (and not phase) I could not fully pursue this problem. It is probably not overly common situation, but I found it sufficiently interesting to report as a feature request, at least to be considered.


component: pdfgui

version: 1.0b.1792

traceback: N/A

[Pavol Juhas]

Hi Emil,

This issue has been fixed in the recent PDFgui release
diffpy-1.0-r3067. The spherical shape correction is now associated
with the phase; in addition there is a new empirical step shape
correction for a step cutoff of phase contributions.
Please, update to the last release. For a list of new features
see http://www.diffpy.org/doc/pdfgui/pdfgui.html#SEC20

Hope this helps,

Pavol

--
Dr. Pavol Juhas
Applied Physics & Applied Mathematics
Columbia University
Room 200 Mudd Building, MC 4701
500 West 120th Street
New York, NY 10027
tel: +1-212-851-7428
fax: +1-212-854-8257