Hi Kotaro ATZ is the Z*Mw*f that you were calculating. You can find it described in the FullProf manual .pdf file around page 91 (or search for “ATZ”), and it is given for each phase in the line :
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More You can calculate it yourself, but the program also calculates a value for you for each phase, so if you are unsure and want to check, you can just take that value. Especially if you refine occupancies, the programs’ value can change from what you have entered. It will however take the values you enter, not the ones it calculates (unless there is a way to get it to accept the calculated values?) Sometimes I also find it useful to use the ATZ calculated for the framework of a structure, and not for example the ATZ including loosely bound water and exchanged cations. But that’s another story. I hope I understood the question and that this helps a bit. ☺ Regards, Arto From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of Kotaro SAITO Sent: den 24 februari 2015 11:53 To: Rietveld_l@ill.fr Subject: Quantitative phase analysis on FullProf 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<mailto:alan.he...@neutronoptics.com>> Send commands to <lists...@ill.fr<mailto: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/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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