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

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 Ph

RE: Dummy pattern within TOPAS

Ross The way that I simulate patterns: I've got a "blank pattern" that has an intensity of 100 counts from 2 to 170 deg 2theta. Then I put in the instrument and structure parameters as I see fit, and fix the scale factor in the structure(s); et voila! A simulated pattern :) Cheers Matt

RE: Cagliotti and Other Issues

-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 d

RE: UVW - how to avoid negative widths?

>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 th

RE: GSAS data formats

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

GSAS data formats

Hi all I'm going over the GSAS data format (by reading the manual), trying to figure out how it works, and I've come up with a couple of questions: 1) In a STD data set, the manual says that NCTR is the number of counters and YO is the n number of counts per counter. So, for a single data poi

RE: cRs

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: Anisotropic peak broadening with TOPAS

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: Anisotropic peak broadening with TOPAS

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 cs = IF (And(H == 0, K == 0, L > 0)) THEN

RE: Quantitative analysis

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 capil

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

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 int

RE: Sequence for varying parameters in FullProf

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: Preferred orientation?

_ 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 Matt

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

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 d

RE: GSAS total beginner questions

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: occupancy

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: High temperature PXRD fitting in TOPAS

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 C

RE: software request for calculating FWHM

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: Density calculations for amorphous products

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: Instrumental broadening

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 pa

Re: More Caglioti U V W parameters

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 mod