Dear Dr. Sato, Please try an old version of Fullprof. The latest version of Fullprof is give a wrong ATZ value. I suffered with same problem in the FullProf_Suite_OCT-2014 version and then I used FullProf_Suite_September2012 version. The FullProf_Suite_September2012 version is give an accurate value of ATZ for different phases.
- with warm regards: - Aga Shahee *CSIR-Senior Research Fellow* *Low temperature high magnetic field x-ray diffraction and **Low temperature transmission electron microscopy **Lab.* *UGC-DAE Consortium for Scientific Research, Indore-452001 (M.P), India.* *e mail ID: a...@csr.res.in <a...@csr.res.in>. * *web.page: http://www.researchgate.net/profile/Syed_Shahee/ <http://www.researchgate.net/profile/Syed_Shahee/>, * *Mobile No:- 08878096725.* On Tue, Feb 24, 2015 at 4:22 PM, Kotaro SAITO <kotaro.sa...@kek.jp> wrote: > Dear Rietvelders, > > Does anyone know how FullProf calculates weight fractions “Fract(%)” in a > .sum file? or Is there any known bugs for calculating ATZ? > > According to the manual, it seems that ATZ is used for calculating the > values... but no further information is written in the manual. > I am also wondering, in my case, why different phases have the exact same > value for ATZ. It should be different for different materials from the > definition in the manual. > Here are the related descriptions in my .out file. > Phase 1 > => The given value of ATZ is 688.48 the program has > calculated: 4345.96 > Phase 2 > => The given value of ATZ is 688.48 the program has > calculated: 576.91 > I confirmed that 4345.96 and 576.91 seem to be Z*Mw > > I calculated the weight fractions using the values in the sum file and a > equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i (R. J. Hill and C. J. Howard, J Appl. > Cryst., 20, 467-474), and ended up in getting quite different fractions > from those in the .sum file. I got 97.3% and 2.7% with my calculation and > the values in the .sum file are like this. > Phase 1 > => Bragg R-factor: 2.74 Vol: 941.374( 0.009) Fract(%): > 82.46( 0.85) > => Rf-factor= 1.81 ATZ: 688.475 Brindley: > 1.0000 > Phase 2 > => Bragg R-factor: 7.65 Vol: 137.093( 0.079) Fract(%): > 17.54( 0.97) > => Rf-factor= 5.35 ATZ: 688.475 Brindley: > 1.0000 > > > When I ran an example pcr for quantitative phase analysis in Examples > (si3n4r.pcr), I got ATZ and weight fractions below > Si3N4 alpha > => The given value of ATZ is 560.00 the program has calculated: > 561.14 > Si3N4 beta > => The given value of ATZ is 280.00 the program has calculated: > 280.57 > > => Phase: 1 Si3 N4 alpha > => Bragg R-factor: 0.969 Vol: 292.623( 0.016) Fract(%): 92.88( > 0.44) > => Rf-factor= 0.600 ATZ: 560.000 Brindley: 1.0000 > > => Phase: 2 Si3 N4 beta > => Bragg R-factor: 2.26 Vol: 145.711( 0.027) Fract(%): 7.12( > 0.09) > => Rf-factor= 1.09 ATZ: 280.000 Brindley: 1.0000 > > and the these fractions are consistent with those derived from the > equation Wp=S_p(ZMV)_p/ΣS_i(ZMV)_i. > > I would like to know which weight fractions I should trust for my case… > > Best regards, > > Kotaro > > //================//================// > Kotaro SAITO > High Energy Accelerator Research Organization > Institute of Materials Structure Science > 1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan > //================//================// > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > 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/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
