Re: More Caglioti U V W parameters

2007-06-25 Thread Matthew.Rowles
Just to add more fat to the fire Have a look at Young, R. A. Desai, P. 1989, 'Crystallite Size and Microstrain Indicators in Rietveld Refinement', Archiwum Nauki o Materialach, vol. 10, no. 1-2, pp. 71-90. (I can send the PDF if needs be) They talk about the Thompson, Cox and Hastings

RE: Instrumental broadening

2007-06-25 Thread Matthew.Rowles
Vahit This could be what you're after: Volume 109, Number 1, January-February 2004 Journal of Research of the National Institute of Standards and Technology Fundamental Parameters Line Profile Fitting in Laboratory Diffractometers R.W. Cheary, A.A. Coehlo J.P. Cline Have a look at

RE: Density calculations for amorphous products

2007-10-03 Thread Matthew.Rowles
http://journals.iucr.org/j/issues/2001/02/00/ks0032/ks0032.pdf http://journals.iucr.org/j/issues/2001/02/00/ks0032/ks0032.pdf is the paper she referenced. Cheers Matthew Matthew Rowles CSIRO Minerals - Clayton Ph: +61 3 9545 8892 Fax: +61 3 9562 8919 (site) Email:

RE: software request for calculating FWHM

2007-10-09 Thread Matthew.Rowles
Winfit isn't a bad program for getting peak paramters from individual peaks, and it's easy to use too! http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/krumm/Software/windows/winfit/ Matthew Rowles CSIRO Minerals Boc 312 Clayton South, Vic. 3168, Australia +61 3 9545 8892

RE: High temperature PXRD fitting in TOPAS

2007-11-15 Thread Matthew.Rowles
Assuming that your sample is stable over the temperature range, then the temperature will only affect the cell paramaters. (and maybe crystallite size) Allowing them to refine should be enough to allow for good fits. Cheers Matthew Matthew Rowles CSIRO Minerals Box 312

RE: occupancy

2007-12-04 Thread Matthew.Rowles
Can you set up equations in FullProf? Refine the occupancy of Ti and set occ(Fe) = 1 - occ(Ti). Cheers Matthew Matthew Rowles CSIRO Minerals Box 312 Clayton South, Victoria AUSTRALIA 3169 Ph: +61 3 9545 8892 Fax: +61 3 9562 8919 (site) Email: [EMAIL PROTECTED]

RE: GSAS total beginner questions

2008-02-13 Thread Matthew.Rowles
Isn't GSAS able to handle XY data?? Cheers Matthew Matthew Rowles CSIRO Minerals Box 312 Clayton South, Victoria AUSTRALIA 3169 Ph: +61 3 9545 8892 Fax: +61 3 9562 8919 (site) Email: [EMAIL PROTECTED]

RE: Analysis of data from instruments with theta-compensating slits

2008-03-07 Thread Matthew.Rowles
Patrick Do you mean like constant illumination length slit settings? Matthew Rowles -Original Message- From: Patrick D. Burton [mailto:[EMAIL PROTECTED] Sent: Sat 08/03/2008 5:54 To: rietveld_l@ill.fr Cc: Subject: Analysis of

RE: Preferred orientation?

2008-05-18 Thread Matthew.Rowles
_ From: Whitfield, Pamela [mailto:[EMAIL PROTECTED] The texture versus preferred orientation difference has some signficant blurry edges from a practical point of view. If you want it, it's texture. If you don't want it, it's preferred orientation! Matthew

RE: Sequence for varying parameters in FullProf

2008-05-26 Thread Matthew.Rowles
You might want to have a read of this paper: McCusker, L. B., Von Dreele, R. B., Cox, D. E., Louër, D. Scardi, P. 1999, 'Rietveld Refinement Guidelines', Journal of Applied Crystallography, vol. 32, no. 1, pp. 36-50. Cheers Matthew Matthew Rowles CSIRO Minerals Box 312

RE: Beginer problems, difficulty charecterizing our diffractometer...

2008-09-17 Thread Matthew.Rowles
Couldn't the Al in the beam be due to beam spilling over the sample holder, irrespective of a spinning sample? . I'd also like to echo Lachlan's comment about Y2O3. It's what we use in our lab - if you can refine the thermal parameters to sensible values, you know you've got all of your

RE: Quantitative analysis

2008-10-28 Thread Matthew.Rowles
Hi Blaise In Bragg-Brentano mode, sample spinning does nothin for PO. This is because the diffraction vector is normal to the sample surface, and sample spinning rotates along this vector. Spinning does increase your particle statistics, which almost always helps. If you're looking at a

RE: Anisotropic peak broadening with TOPAS

2008-10-29 Thread Matthew.Rowles
Sorry, pressed the wrong button... If you just want to try fitting the peaks, you could try something like this: str phase_name Metal_oxide local broad 100 'crys size for hk0 and hkl local sharp 2000 'crys size for 00l local csL = IF (And(H == 0,

RE: cRs

2009-03-03 Thread Matthew.Rowles
It's German... verboten == forbidden. You should never delete the background from a diffraction pattern prior to (Rietveld) analysis. It changes peak positions and shapes and generally is bad. Cheers Matthew Matthew Rowles CSIRO Minerals Box 312 Clayton South, Victoria

RE: GSAS data formats

2009-03-16 Thread Matthew.Rowles
Bob I agree that ESD or FXY[E] appear to be the best units to use, but you can't always dictate which format you receive your data in... So with the STD format, the total number of counts for a point is given by counter*intensity and the esd is given by sqrt(intensity/counter)? Also, going

RE: UVW - how to avoid negative widths?

2009-03-19 Thread Matthew.Rowles
From what I've read of Cagliotti's paper, the V term should always be negative; or am I reading it wrong? Additionally, there is some good work on the use of the Cagliotti (and TCHZ) functions in the paper by Young and Desai; it also goes over how to incorporate sample dependent terms into the

RE: Cagliotti and Other Issues

2009-03-22 Thread Matthew.Rowles
-Original Message- From: May, Frank [mailto:frank.l@umsl.edu] My recollection is the Cagliotti function was adapted to the x-ray case when we had low resolution x-ray instruments and slow (or no) computers. Now that we have high resolution instruments and fast computers, why

RE: RIET: Source code for the Uni-tuebingen MEED Maximum Entropy software

2009-08-09 Thread Matthew.Rowles
The Internet Archive has it: http://web.archive.org/web/20051108111330/http://www.uni-tuebingen.de/uni/pki/maxent/maxent.html The downloads work (or at least, they did for me...) Cheers Matthew Matthew Rowles CSIRO Minerals Box 312 Clayton South, Victoria AUSTRALIA 3169