[Ifeffit] XANES temperature estimation (Robert Gordon)

Gabriele Garofalo gabriele.garofalo at esrf.fr
Mon Nov 21 12:59:34 CST 2022


Hi Gordon,

I have just one spectrum per sample, all taken at different T (unknown, 
due to technical problems) and P (known). I'd like to find T and using 
an EoS is not a viable option.
I was thinking that maybe, assuming that the Debye-Waller term is 
explained only by thermal disorder, the Debye temperature is P 
independent, and there are no structural or electronic transformations, 
I could retrieve T by fitting the Debye-Waller term and using the 
reference spectra. Is this possible?

Best regards
Gabriele


> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Mon, 21 Nov 2022 16:16:50 +0100
> From: Gabriele GAROFALO <gabriele.garofalo at esrf.fr>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] XANES temperature estimation
> Message-ID: <0ce690cc-ca47-5507-76b3-848bba8d7db8 at esrf.fr>
> Content-Type: text/plain; charset=UTF-8; format=flowed
> 
> Hi everyone,
> 
> I'd like to estimate the temperature of some samples from some XANES
> spectra, is there a way to do that? I couldn't find an answer in the
> mailing list archive.
> 
> Thanks!
> 
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Mon, 21 Nov 2022 10:23:10 -0500
> From: Anatoly Frenkel <anatoly.frenkel at stonybrook.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] XANES temperature estimation
> Message-ID: <B288F5DB-33C3-4F6C-A4A3-D41D713157B1 at stonybrook.edu>
> Content-Type: text/plain; charset=utf-8
> 
> Only evaporation temperature, when XANES spectrum disappears?:)
> 
> Anatoly
> 
>> On Nov 21, 2022, at 10:20 AM, Gabriele GAROFALO 
>> <gabriele.garofalo at esrf.fr> wrote:
>> 
>> ?Hi everyone,
>> 
>> I'd like to estimate the temperature of some samples from some XANES 
>> spectra, is there a way to do that? I couldn't find an answer in the 
>> mailing list archive.
>> 
>> Thanks!
>> 
>> _______________________________________________
>> Ifeffit mailing list
>> Ifeffit at millenia.cars.aps.anl.gov
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
> 
> 
> 
> ------------------------------
> 
> Message: 3
> Date: Mon, 21 Nov 2022 09:13:19 -0800
> From: Robert Gordon <ragordon at alumni.sfu.ca>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] XANES temperature estimation
> Message-ID:
> 	<CA+FiM0EvUpbWH2=WzqjKTRMwZsw2w-DSgJ-2J9XgAVAScbiSTg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> Hi Gabriele,
> 
> To qualify Anatoly's cheerful, pre-morning coffee response, if your 
> samples
> are part of a sequence of measurements
> of a material whose XANES has been measured at different temperatures, 
> and
> said XANES does have some changes
> owing to changes in physical or electronic behavior with temperature 
> (i.e.
> a phase transition), then you could estimate
> where your samples fit within that determined behavior.
> 
> Are you familiar with how temperature dependence manifests in a typical
> XAFS measurement?
> ...through the Debye-Waller term..the effects of which become less
> pronounced at lower k...
> 
> Temperature is more typically a controlled parameter during 
> measurements.
> 
> So no, not really...unless there is a known behavior for comparison.
> 
> -R.


More information about the Ifeffit mailing list