Re: [Ifeffit] XANES temperature estimation (Robert Gordon)

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

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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-ca47-5507-76b3-848bba8d7db8@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!

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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

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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.