Dear Matteo,
Thanks for the problem.
I have used pseudo voigt function to fit the peaks and finally used the program
BREADTH and obtained Dv=31 A, Da=18 A.
Please send me your simulation parameters, plots/calculations.
Regards,
Apu
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Apu Sarkar
Research Fellow
Variable Energy Cyclotron Centre
Kolkata 700 064
phone: 91-33-2337-1230 (extn. 3190)
Fax: 91-33-2334-6871
INDIA
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----- Original Message -----
From: Matteo Leoni <[EMAIL PROTECTED]>
Date: Wednesday, March 30, 2005 4:39 pm
--- Begin Message ---
Leonid,
> Could you, please, give a reference to a study where Dv and Da sizes
> were derived from the parameters of pseudo-Voight or Voight fitted to
> simulated profiles for various size distribution dispersions?
I did something better (I hope).. at the end of the mesg you find xy
data with a simulation:
Ceria (Fm-3m), CuKa 0.15406 nm (delta function, i.e. no emission
profile aberration)), size broadening due to a lognormal distribution of
spheres only, no background, no noise, no Lorentz-Polarization, no
aberrations of any kind.
Peaks present in the pattern:
111
200
220
311
222
400
331
420
422
333/511 fitted but not used in the analysis as they have same d.
Simulation done using WPPM, or, simply, taking the FT of the formulae
proposed in Acta Cryst (2002) A58, 190-200 for the lognorm.
The program used for the simulation allows fully recovery of the original
parameters, starting from different initial values (self consistent
check..).
Analysis done using traditional "peak fitting" Williamson-Hall and
Warren-Averbach methods, applying the formulae found e.g. on Phil Mag
(1998) A77 [3], 621-640 to obtain the lognorm from the <Da> and <Dv>
values (should the ref be unavailable, they can be easily calculated, or
I can also provide the formulae).
I can send the simulation parameters and all plots/calculations I did to
the interested members (just drop me a line). Results of WH and WA seems
"good" but the distributions they provide are completely out with respect
to the true one (unless I did some mistake, but that can be easily
checked).
I could have attached the results file here, but I'm sure Alan (as list
moderator) would haven't been quite happy about attachments.
Happy calculation, for those who wants to do the analysis by themselves
without knowing the result in advance!
Mat
-------------------------------------
Matteo Leoni, PhD
Department of Materials Engineering
and Industrial Technologies
University of Trento
38050 Mesiano (TN)
ITALY
SIMULATED DATA in xy (2theta Intensity) format.
1.800000e+001 4.470421e+000
1.806000e+001 4.513074e+000
1.812000e+001 4.556395e+000
1.818000e+001 4.600401e+000
1.824000e+001 4.645108e+000
1.830000e+001 4.690529e+000
1.836000e+001 4.736682e+000
1.842000e+001 4.783659e+000
1.848000e+001 4.831332e+000
1.854000e+001 4.879787e+000
1.860000e+001 4.929045e+000
1.866000e+001 4.979123e+000
1.872000e+001 5.030047e+000
1.878000e+001 5.081826e+000
1.884000e+001 5.134484e+000
1.890000e+001 5.188043e+000
1.896000e+001 5.242526e+000
1.902000e+001 5.297955e+000
1.908000e+001 5.354352e+000
1.914000e+001 5.411743e+000
1.920000e+001 5.470151e+000
1.926000e+001 5.529602e+000
1.932000e+001 5.590123e+000
1.938000e+001 5.651740e+000
1.944000e+001 5.714484e+000
1.950000e+001 5.778379e+000
1.956000e+001 5.843577e+000
1.962000e+001 5.909879e+000
1.968000e+001 5.977428e+000
1.974000e+001 6.046257e+000
1.980000e+001 6.116400e+000
1.986000e+001 6.187892e+000
1.992000e+001 6.260770e+000
1.998000e+001 6.335082e+000
2.004000e+001 6.410849e+000
2.010000e+001 6.488118e+000
2.016000e+001 6.566933e+000
2.022000e+001 6.647338e+000
2.028000e+001 6.729377e+000
2.034000e+001 6.813098e+000
2.040000e+001 6.898548e+000
2.046000e+001 6.985779e+000
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--- End Message ---
