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
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] XANES temperature estimation
Message-ID: <0ce690cc-ca47-5507-76b3-848bba8d7...@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
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] XANES temperature estimation
Message-ID:
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
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!
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Message: 3
Date: Mon, 21 Nov 2022 09:13:19 -0800
From: Robert Gordon
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] XANES temperature estimation
Message-ID:
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.
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