I have taken various powder XRD patterns at different temperatures (every 10 degrees from 300 - 10 K) and I have a beautiful surface plot with peaks changing intensity as slowly shifting in 2Theta. I also have a cif of the solved structure at 100 K and have been trying to use CCDC DASH software to resolve what the unit cell looks like at each temperature. This software, however appears to not allow me to index the peaks manually so it has issues building the new .cif.
Does anyone know of a program that allows one to input initial structural info and will modify that based on experimental data? Or is there any other way that I'm missing?
If you are doing Rietveld refinement, you can use the reflex code in Material Studio, or Topas, Treor90 etc.
You can use many programs to index, Treor, Dicvol..., for Rietveld you can use FullProf (Freeware), TOPAS (Licensed by Bruker or Alan Coelho), BGMN...
I recommend you to see if the pattern change a lot or not, because it can give you an idea about if the structure is completely new (there is a phase transition) or there are only small changes that can be related to small structural changes due to temperature: occupations, thermal parameters.... If the latter is the case you should try to use Rietveld refinement to try to adjust the structural changes with the .cif of the known structure.
Also, with TOPAS you can treat all the patterns as a batch and you can for example do a parametric Rietveld refinements if the changes are for example related to the cell parameters and you can graph a plot with the change in these parameters.
hi
for single crystal you can easily use Mercury program (Hg) opening the cif file [ so easy to use ] you can see the str along a, b, c axis , unit cell ,......,
or you may use diamond or ortep program
you can deposit the str in CCDC
for the powder diffraction use Chekcell for indexing the peaks and give you some information about the lattice parameters
http://www.ccp14.ac.uk/tutorial/lmgp/achekcelld.htm
Hi, Jason, if you want you can send me one of your files to have a look at it to see why you can't index it with Dash.
Thanks all for your answers. I'll have a look at the free programs 1st and see how I get on...batch processing sounds amazing as there are 100 of patterns to do this on.
Cristobal: The issue with dash is that takes the .mol file and mashes it together to make a messy .cif, thus I'm not sure I can trust the output.
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