Carlo and Anatoly, Thanks for your input on this. A quick background subtraction shows that the chi(k) has a lower amplitude for the "AS CAST" sample as Anatoly suggested. I assume that this could be due in part to the higher density of defects though? Either way, I am pretty convinced that the data could be an annealed sample at NT. That said the amplitudes are still very low in both cases (far below my predictiond from either FEFF or Molecular Dynamics for NT or 300K in single crystals; again, defects are an issue but annealing should help...). Admittedly I allowed Athena to do the background subtraction unaided so my chi values may be incorrect but the results seem as sensible as anything I was able to achieve. If anyone can take a look at the chi(k) files attached and give an opinion that would be great. All the best, Andy PS These files are the original data in a more readable format (fb. 0##-new2) and the chi(k) Athena produced with default settings (fb. 0##_new2.chi) for fb.013 (HT=400C, at NT) and fb.014 (AS CAST) . On 13 Nov 2007, at 14:36, Frenkel, Anatoly wrote:

It makes sense. An easy check would be to compare EXAFS of samples 13 and 14. If 13 was taken at lower temperature than 14 it will be shown by higher EXAFS oscillation intensity

Anatoly

-----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov To: Andy Higginbotham CC: ifeffit@millenia.cars.aps.anl.gov Sent: Tue Nov 13 09:11:53 2007 Subject: Re: [Ifeffit] Farrel-Lytle database query

Hi Andy:

I peeked into the database and there are 2 files here

fb.013.Z FE83 B17 HT=400C, AT NT

fb.014.Z FE83, B17 AS CAST

It looks to me as if the HT that is referred to by the first file is the annealing temperature of the sample. The "AT NT" leads me to believe that the data is taken at "NT" which might be Nitrogen Temperature.

This is just speculation but I wouldn't bet on the data having been taken at the high temperature.

Carlo

On Wed, 7 Nov 2007, Andy Higginbotham wrote:

...

Dear All,

I am comparing some simulated EXAFS signals to the file fb.013 from the Farrel-Lytle database. I would be hugely grateful if someone with more knowledge of this data could comfirm the meaning of the line -

# FE83 B17 HT=400C, AT NT

In particular I need to know the sample temp but to my untrained eye the line is ambiguous (I am hoping it is 673K...)

The whole header is below for reference but it's only temp I need.

Many thanks in advance,

Andy

# CUEDGE START STOP BEG FSCTS: 168620. 230500. 174080. 272000. 30. # DELTA: 2000. 15. 90. 150. 210. # DELEND: 217740. 214450. 200860. 187700. 174080. # SEC: 1. 1. 1. 1. 1. # FE83 B17 HT=400C, AT NT

-- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre@iit.edu http://www.iit.edu/~segre segre@debian.org _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit