Dear Magnus,
Here is a way to fit independent peaks in FullProf :
1. edit .pcr file and add for every independent peak an artificial phase
to treat in Profile Matching refinement mode (Jbt=2 and Irf=0). You can
use P m m m space group for example and adjust the a parameter to fit
with the diffraction peak 2theta position, b and c parameters can have
arbitrary values, smaller than a. So, the special reflection will have 1
0 0 indices.
2. add refinement of one special reflection (Nsp_Ref = 1)
3. Run FullProf and update .pcr file, to provide Irf = 2
4. edit the created xxn.hkl file ( n for phase #n) and remove all
reflections excepted the first one (1 0 0)
5. edit .pcr file and refine peak position and profile parameters for
the special reflection you want to fit.
The .pcr file will look as follows :
Phase #2 : fit a single peak
!
!Nat Dis Ang Pr1 Pr2 Pr3 *Jbt Irf* Isy Str Furth ATZ Nvk Npr More
0 0 0 0.0 0.0 1.0 *2 2* 0 0 0 32516.641 0 7 1
!
!Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp *Nsp_Ref*
Ph_Shift N_Domains
0 0 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0
1 0 0
!
!
*P m m m* <--Space group symbol
!-------> Profile Parameters for Pattern # 1 ----> Phase # 2
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.1252800E-04 0.00000 0.00000 0.00000 0.00000 0.00000 0
0.00000 0.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz
Size-Model
0.005115 -0.007545 0.020850 0.012780 0.020016 0.000000
0.000000 0
0.000 0.000 0.000 0.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
*3.400000 0.500000 0.500000 90.000000 90.000000 90.000000**
** 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000*
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01849 0.02007
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
*! Special reflections:**
**! h k l nvk D-HG^2 Cod_D-HG^2 D-HL Cod_D-HL
Shift Cod_Shift Del_U/sig1 Code Del_Y/gam2 Code**
** 1 0 0 0 0.0000 0.000 0.00000 0.000
0.00000 0.000 0.00000 0.000 0.00000 0.000**
*
I hope you will success in what you want to do.
Regards
Thierry Roisnel
Le 25/04/2022 à 11:18, Magnus Sørby a écrit :
Hi,
I’m playing with Fullprof again for the first time in many years since
I’ve changed employer and lost my access to Topas.
Is it possible to introduce independent peaks (i.e. peaks whose
positions are not determined by a unit cell) with refinable positions,
intensities and shapes in Fullprof? I’ve found this possibility very
useful in Topas for dealing with features in the datasets that are not
of interest and not possible to possible to describe with a
crystalline phase e.g. diffuse scattering from an amorphous component.
I’m aware of the option to include a self-defined background (.bac
file) with refinable scale, but this is time-consuming workaround.
Best regards,
Magnus
----
Magnus H. Sørby, PhD
Senior Scientist - Materials Science and Analytical Chemistry
Cenate AS
Norway
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--
* Thierry Roisnel*
Centre de Diffractométrie X (CDIFX)
Institut des Sciences Chimiques de Rennes
UMR6226 CNRS - Université de Rennes 1
Bât. 10B, p. 153
Campus de Beaulieu
Avenue du Général Leclerc
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Tél: 02 23 23 59 02
Email : thierry.rois...@univ-rennes1.fr
<mailto:thierry.rois...@univ-rennes1.fr.fr>
<http://www.cdifx.univ-rennes1.fr>
Centre de Diffractométrie X, ISCR UMR6226
<http://www.cdifx.univ-rennes1.fr>
ISCR UMR6226 <http://www.scienceschimiques.univ-rennes1.fr/>
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