[Ifeffit] Farrel-Lytle database query

Andy Higginbotham andrew.higginbotham at physics.ox.ac.uk
Tue Nov 13 09:11:26 CST 2007


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) .

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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 at millenia.cars.aps.anl.gov <ifeffit- 
> bounces at millenia.cars.aps.anl.gov>
> To: Andy Higginbotham <andrew.higginbotham at physics.ox.ac.uk>
> CC: ifeffit at millenia.cars.aps.anl.gov  
> <ifeffit at 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 at iit.edu   http://www.iit.edu/~segre   segre at debian.org
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